(1S,5R,7S,8aS)-1-methyl-4-methylidene-7-prop-1-en-2-yl-2,5,6,7,8,8a-hexahydro-1H-azulen-5-ol
PubChem CID: 145964573
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| Compound Synonyms | CHEMBL4211298 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5R,7S,8aS)-1-methyl-4-methylidene-7-prop-1-en-2-yl-2,5,6,7,8,8a-hexahydro-1H-azulen-5-ol |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 1.0 |
| Inchi Key | MQTORDYFZDCXHU-HQRZJTNHSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.889 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.092 |
| Compound Name | (1S,5R,7S,8aS)-1-methyl-4-methylidene-7-prop-1-en-2-yl-2,5,6,7,8,8a-hexahydro-1H-azulen-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.181508 |
| Inchi | InChI=1S/C15H22O/c1-9(2)12-7-14-10(3)5-6-13(14)11(4)15(16)8-12/h6,10,12,14-16H,1,4-5,7-8H2,2-3H3/t10-,12-,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC=C2[C@H]1C[C@@H](C[C@H](C2=C)O)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients