(1S,2S,4R)-4-((1R)-1,2-Dihydroxy-1-methylethyl)-1-methyl-1,2-cyclohexanediol
PubChem CID: 11106463
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| Compound Synonyms | (1S,2S,4R)-4-[(1R)-1,2-Dihydroxy-1-methylethyl]-1-methyl-1,2-cyclohexanediol, 402593-46-8, (1S,2S,4R)-4-((1R)-1,2-Dihydroxy-1-methylethyl)-1-methyl-1,2-cyclohexanediol, DTXSID901140995 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,4R)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C10H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEFNQQRVZDFDIJ-KATARQTJSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.385 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.188 |
| Compound Name | (1S,2S,4R)-4-((1R)-1,2-Dihydroxy-1-methylethyl)-1-methyl-1,2-cyclohexanediol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 204.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4452491999999998 |
| Inchi | InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1 |
| Smiles | C[C@@]1(CC[C@H](C[C@@H]1O)[C@](C)(CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:cmaup_ingredients