(2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one
PubChem CID: 132594785
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| Compound Synonyms | CHEMBL3978091 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C23H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJOJGRRRDZLIFP-CSGUBPAMSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -3.706 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.151 |
| Compound Name | (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)cyclohexan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.431034800000001 |
| Inchi | InChI=1S/C23H38O3/c1-15(2)10-9-13-22(7)14-18(12-11-16(3)4)23(8,26)21(25)19(22)20(24)17(5)6/h10-11,17-19,26H,9,12-14H2,1-8H3/t18-,19+,22+,23-/m0/s1 |
| Smiles | CC(C)C(=O)[C@@H]1C(=O)[C@@]([C@H](C[C@@]1(C)CCC=C(C)C)CC=C(C)C)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients