(8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one
PubChem CID: 163085216
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WBGVSMJTALQZER-OPQQBVKSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.148 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.075 |
| Compound Name | (8S,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3390017999999997 |
| Inchi | InChI=1S/C15H22O2/c1-9-4-5-12(10(2)8-16)6-14-11(3)15(17)7-13(9)14/h6,9-10,13,16H,4-5,7-8H2,1-3H3/t9-,10+,13+/m0/s1 |
| Smiles | C[C@H]1CCC(=CC2=C(C(=O)C[C@H]12)C)[C@H](C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angylocalyx Pynaertii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clitoria Ternatea (Plant) Rel Props:Source_db:cmaup_ingredients