(2E)-3-Methyl-5-[(1R,3S)-2,2-dimethyl-3-hydroxy-6-methylenecyclohexyl]-2-pentene-1-ol
PubChem CID: 11436359
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| Compound Synonyms | (+/-)-Elegansidiol, CHEMBL1083020, (2E)-3-Methyl-5-[(1R,3S)-2,2-dimethyl-3-hydroxy-6-methylenecyclohexyl]-2-pentene-1-ol, (1S,3R)-3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | CPESJRIILXBEOJ-CACDNMLQSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 17.0 |
| Compound Name | (2E)-3-Methyl-5-[(1R,3S)-2,2-dimethyl-3-hydroxy-6-methylenecyclohexyl]-2-pentene-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 302.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,3R)-3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -2.9187002 |
| Inchi | InChI=1S/C15H26O2/c1-11(9-10-16)5-7-13-12(2)6-8-14(17)15(13,3)4/h9,13-14,16-17H,2,5-8,10H2,1,3-4H3/b11-9+/t13-,14+/m1/s1 |
| Smiles | C/C(=C\CO)/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O |
| Xlogp | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C15H26O2 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients