(1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol
PubChem CID: 12136664
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C12H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYLMHCZNXIBJBA-WYUUTHIRSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.218 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.263 |
| Compound Name | (1S,3aR,4S,8aR)-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9452979999999997 |
| Inchi | InChI=1S/C12H20O2/c1-11(13)7-4-3-5-9-10(11)6-8-12(9,2)14/h3,5,9-10,13-14H,4,6-8H2,1-2H3/t9-,10-,11+,12+/m1/s1 |
| Smiles | C[C@@]1(CCC=C[C@@H]2[C@H]1CC[C@]2(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients