(6R)-6-hydroxy-5,5,6-trimethyl-3-oxocyclohexene-1-carboxylic acid
PubChem CID: 156016144
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| Compound Synonyms | CHEMBL4642786 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R)-6-hydroxy-5,5,6-trimethyl-3-oxocyclohexene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C10H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFTXLWZNWCBPSO-JTQLQIEISA-N |
| Fcsp3 | 0.6 |
| Logs | -2.109 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.561 |
| Compound Name | (6R)-6-hydroxy-5,5,6-trimethyl-3-oxocyclohexene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 198.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3809515999999997 |
| Inchi | InChI=1S/C10H14O4/c1-9(2)5-6(11)4-7(8(12)13)10(9,3)14/h4,14H,5H2,1-3H3,(H,12,13)/t10-/m0/s1 |
| Smiles | C[C@@]1(C(=CC(=O)CC1(C)C)C(=O)O)O |
| 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