(1R,2S,4S)-2-Hydroxy-1-(2-hydroxyethyl)-1,4-cyclohexanedimethanol
PubChem CID: 90676290
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3262207, (1R,2S,4S)-2-Hydroxy-1-(2-hydroxyethyl)-1,4-cyclohexanedimethanol, 1245701-03-4 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2R,5S)-2-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)cyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C10H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTYDEUZIKIEUMD-LPEHRKFASA-N |
| Fcsp3 | 1.0 |
| Logs | 0.289 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.798 |
| Compound Name | (1R,2S,4S)-2-Hydroxy-1-(2-hydroxyethyl)-1,4-cyclohexanedimethanol |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6408491999999998 |
| Inchi | InChI=1S/C10H20O4/c11-4-3-10(7-13)2-1-8(6-12)5-9(10)14/h8-9,11-14H,1-7H2/t8-,9-,10+/m0/s1 |
| Smiles | C1C[C@@]([C@H](C[C@H]1CO)O)(CCO)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all