(1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol
PubChem CID: 57404439
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| Compound Synonyms | CHEMBL2011541, BDBM50379795 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 232.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P37231, Q03181, Q07869 |
| Iupac Name | (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT99, NPT106, NPT866 |
| Xlogp | -0.6 |
| Molecular Formula | C10H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYSRURFSGZEJNU-SCZZXKLOSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.679 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.322 |
| Compound Name | (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-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 | -0.5822561999999998 |
| Inchi | InChI=1S/C10H18O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h6,8,11-13H,4-5H2,1-3H3/t8-,10+/m1/s1 |
| Smiles | C[C@@]1(CCC(=C[C@H]1O)C(C)(C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all