(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
PubChem CID: 156010700
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| Compound Synonyms | CHEMBL4634361 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C10H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NAWLKTYHTXSKAH-SVRRBLITSA-N |
| Fcsp3 | 0.7 |
| Logs | -0.36 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.025 |
| Compound Name | (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 200.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 200.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1288507999999997 |
| Inchi | InChI=1S/C10H16O4/c1-5-4-6(11)8(12)10(2,3)7(5)9(13)14/h6,8,11-12H,4H2,1-3H3,(H,13,14)/t6-,8+/m1/s1 |
| Smiles | CC1=C(C([C@H]([C@@H](C1)O)O)(C)C)C(=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