Jasminodiol
PubChem CID: 24896698
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| Compound Synonyms | Jasminodiol, (4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one, 1033721-33-3 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42713 |
| Iupac Name | (4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C10H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JPFJQHYDGYXING-SECBINFHSA-N |
| Fcsp3 | 0.7 |
| Logs | -0.924 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.36 |
| Compound Name | Jasminodiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5352569999999999 |
| Inchi | InChI=1S/C10H16O3/c1-10(2)4-8(13)3-7(5-11)9(10)6-12/h3,9,11-12H,4-6H2,1-2H3/t9-/m1/s1 |
| Smiles | CC1(CC(=O)C=C([C@H]1CO)CO)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all