Chemical : 3,7-Dihydroxy-3a-methyldodecahydro-6H-cyclopenta[a]naphthalen-6-one
Casrn : 62406-52-4 | ||||||
MolName : 3,7-Dihydroxy-3a-methyldodecahydro-6H-cyclopenta[a]naphthalen-6-one | ||||||
MolecularFormula : C14H22O3 | ||||||
Smiles : CC(CC1)(C(CC2)C(CCC3O)C1C3=O)C2O | ||||||
InChI : InChI=1S/C14H22O3/c1-14-7-6-9-8(2-4-11(15)13(9)17)10(14)3-5-12(14)16/h8-12,15-16H,2-7H2,1H3 | ||||||
InChIK : KBFZQTLSWVCTIE-UHFFFAOYSA-N | ||||||
CanonicalSyTyLFy : 3acee11ff54c7051 | ||||||
TotalMolweight : 238.326 | ||||||
Molweight : 238.326 | ||||||
MonoisotopicMass : 238.156895 | ||||||
CLogP : 1.4877 | ||||||
CLogS : -2.803 | ||||||
H Acceptors : 3 | ||||||
H Donors : 2 | ||||||
TotalSurfaceArea : 171.18 | ||||||
Relative PSA : 0.22923 | ||||||
PolarSurfaceArea : 57.53 | ||||||
Druglikeness : 0.89678 | ||||||
Mutagenic : none | ||||||
Tumorigenic : none | ||||||
Reproductive Effective : none | ||||||
Irritant : none | ||||||
Nasty Functions : | ||||||
Shape Index : 0.52941 | ||||||
Molecula Flexibility : 0.26121 | ||||||
Molecular Complexity : 0.80497 | ||||||
Fragments : 1 | ||||||
Non HAtoms : 17 | ||||||
NonCHAtoms : 3 | ||||||
Electronegative Atoms : 3 | ||||||
StereoCenters : 6 | ||||||
Rings Closures : 3 | ||||||
Small Rings : 3 | ||||||
Sp3Atoms : 15 | ||||||
StereoCon : unknown chirality | ||||||
Casrn : 62406-52-4 | ||||||
MolName : 3,7-Dihydroxy-3a-methyldodecahydro-6H-cyclopenta[a]naphthalen-6-one | ||||||
MolecularFormula : C14H22O3 | ||||||
Smiles : CC(CC1)(C(CC2)C(CCC3O)C1C3=O)C2O | ||||||
InChI : InChI=1S/C14H22O3/c1-14-7-6-9-8(2-4-11(15)13(9)17)10(14)3-5-12(14)16/h8-12,15-16H,2-7H2,1H3 | ||||||
InChIK : KBFZQTLSWVCTIE-UHFFFAOYSA-N | ||||||
CanonicalSyTyLFy : 3acee11ff54c7051 | ||||||
TotalMolweight : 238.326 | ||||||
Molweight : 238.326 | ||||||
MonoisotopicMass : 238.156895 | ||||||
CLogP : 1.4877 | ||||||
CLogS : -2.803 | ||||||
H Acceptors : 3 | ||||||
H Donors : 2 | ||||||
TotalSurfaceArea : 171.18 | ||||||
Relative PSA : 0.22923 | ||||||
PolarSurfaceArea : 57.53 | ||||||
Druglikeness : 0.89678 | ||||||
Mutagenic : none | ||||||
Tumorigenic : none | ||||||
Reproductive Effective : none | ||||||
Irritant : none | ||||||
Nasty Functions : | ||||||
Shape Index : 0.52941 | ||||||
Molecula Flexibility : 0.26121 | ||||||
Molecular Complexity : 0.80497 | ||||||
Fragments : 1 | ||||||
Non HAtoms : 17 | ||||||
NonCHAtoms : 3 | ||||||
Electronegative Atoms : 3 | ||||||
StereoCenters : 6 | ||||||
Rings Closures : 3 | ||||||
Small Rings : 3 | ||||||
Sp3Atoms : 15 | ||||||
StereoCon : unknown chirality | ||||||
Casrn : 62406-52-4 |
MolName : 3,7-Dihydroxy-3a-methyldodecahydro-6H-cyclopenta[a]naphthalen-6-one |
MolecularFormula : C14H22O3 |
Smiles : CC(CC1)(C(CC2)C(CCC3O)C1C3=O)C2O |
InChI : InChI=1S/C14H22O3/c1-14-7-6-9-8(2-4-11(15)13(9)17)10(14)3-5-12(14)16/h8-12,15-16H,2-7H2,1H3 |
InChIK : KBFZQTLSWVCTIE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3acee11ff54c7051 |
TotalMolweight : 238.326 |
Molweight : 238.326 |
MonoisotopicMass : 238.156895 |
CLogP : 1.4877 |
CLogS : -2.803 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 171.18 |
Relative PSA : 0.22923 |
PolarSurfaceArea : 57.53 |
Druglikeness : 0.89678 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.26121 |
Molecular Complexity : 0.80497 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 15 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
2 Click to Load Molecule - 3,7-Dihydroxy-3a-methyldodecahydro-6H-cyclopenta[a]naphthalen-6-one
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