Chemical : (1E,5S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-3-one
Casrn : 1186501-32-5 |
MolName : (1E,5S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-3-one |
MolecularFormula : C17H24O4 |
Smiles : CCCCC[C@@H](CC(/C=C/c(cc1)cc(OC)c1O)=O)O |
InChI : InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,14,18,20H,3-6,12H2,1-2H3/t14-/m0/s1 |
InChIK : SQSCGIWEWIDSLF-AWEZNQCLSA-N |
CanonicalSyTyLFy : 93c7c0ddecd9706b |
TotalMolweight : 292.374 |
Molweight : 292.374 |
MonoisotopicMass : 292.16746 |
CLogP : 3.4405 |
CLogS : -3.389 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 246.03 |
Relative PSA : 0.20014 |
PolarSurfaceArea : 66.76 |
Druglikeness : -8.0464 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.71429 |
Molecula Flexibility : 0.56756 |
Molecular Complexity : 0.63466 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 9 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |