(1S,2S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-ene-1,2-diol
PubChem CID: 156013024
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| Compound Synonyms | CHEMBL4639030 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-ene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C10H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FUSJEGYEGSAXPZ-IUCAKERBSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.209 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.329 |
| Compound Name | (1S,2S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-ene-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 186.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5885562 |
| Inchi | InChI=1S/C10H18O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h8-9,11-13H,4-5H2,1-3H3/t8-,9-/m0/s1 |
| Smiles | CC1=C(C(C[C@@H]([C@H]1O)O)(C)C)CO |
| 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