(S)-4-Hydroxy-4-((S)-3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID: 25755223
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| Compound Synonyms | (S)-4-Hydroxy-4-((S)-3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one, CHEMBL4215878, DTXSID701148200, AKOS032962290, FS-9625, 1309362-80-8, (4S)-4-Hydroxy-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethyl-2-cyclohexen-1-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C13H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CWOFGGNDZOPNFG-GXFFZTMASA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -1.624 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.254 |
| Compound Name | (S)-4-Hydroxy-4-((S)-3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5617591999999996 |
| Inchi | InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10-,13+/m0/s1 |
| Smiles | CC1=CC(=O)CC([C@]1(CC[C@H](C)O)O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients