Chemical : (2,2,5a-Trimethyl-3,4,5,5a,6,7-hexahydro-2H-3,9a-methano-1-benzoxepin-9-yl)methanol
Casrn : 105013-74-9 |
MolName : (2,2,5a-Trimethyl-3,4,5,5a,6,7-hexahydro-2H-3,9a-methano-1-benzoxepin-9-yl)methanol |
MolecularFormula : C15H24O2 |
Smiles : CC1(C)O[C@@]23C(CO)=CCC[C@@]2(C)CC[C@@H]1C3 |
InChI : InChI=1S/C15H24O2/c1-13(2)11-6-8-14(3)7-4-5-12(10-16)15(14,9-11)17-13/h5,11,16H,4,6-10H2,1-3H3/t11-,14-,15-/m0/s1 |
InChIK : JDBYBUVTDVWOAW-CQDKDKBSSA-N |
CanonicalSyTyLFy : d7f76e40de4f97a2 |
TotalMolweight : 236.354 |
Molweight : 236.354 |
MonoisotopicMass : 236.17763 |
CLogP : 2.3392 |
CLogS : -2.833 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 177.13 |
Relative PSA : 0.13041 |
PolarSurfaceArea : 29.46 |
Druglikeness : -4.8312 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.41176 |
Molecula Flexibility : 0.23878 |
Molecular Complexity : 0.88315 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 4 |
Sp3Atoms : 15 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
2 Click to Load Molecule - (2,2,5a-Trimethyl-3,4,5,5a,6,7-hexahydro-2H-3,9a-methano-1-benzoxepin-9-yl)methanol
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