(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,4,5,6,7,8a-octahydroazulene-3a,8-diol
PubChem CID: 145978134
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| Compound Synonyms | CHEMBL4206928 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,4,5,6,7,8a-octahydroazulene-3a,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VBMYDYLKYYGDSL-AIEDFZFUSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.036 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.599 |
| Compound Name | (3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,4,5,6,7,8a-octahydroazulene-3a,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0789001999999996 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)15(13,17)9-12/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@]1(C[C@@H](CC[C@]2(C)O)C(=C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients