(1S,2S,4R,8R)-p-Menthane-1,2,9-triol
PubChem CID: 21593214
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| Compound Synonyms | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol, CHEBI:171766, DTXSID701149210, (1S,2S,4R)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol, (1S,2S,4R)-4-[(1R)-2-Hydroxy-1-methylethyl]-1-methyl-1,2-cyclohexanediol, 378254-06-9 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 172.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,4R)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C10H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHIDFPUXRICDSW-JXUBOQSCSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.248 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.885 |
| Compound Name | (1S,2S,4R,8R)-p-Menthane-1,2,9-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 188.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1209553999999997 |
| Inchi | InChI=1S/C10H20O3/c1-7(6-11)8-3-4-10(2,13)9(12)5-8/h7-9,11-13H,3-6H2,1-2H3/t7-,8+,9-,10-/m0/s1 |
| Smiles | C[C@@H](CO)[C@@H]1CC[C@]([C@H](C1)O)(C)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