(5R,5aR,8aR,9S,9aS)-9-hydroxy-5,7,7-trimethyl-1,5,5a,6,8,8a,9,9a-octahydroazuleno[5,6-c]furan-3-one
PubChem CID: 14109864
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5R,5aR,8aR,9S,9aS)-9-hydroxy-5,7,7-trimethyl-1,5,5a,6,8,8a,9,9a-octahydroazuleno[5,6-c]furan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAZRIBIDVKNFFE-ODSNKANHSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.932 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.218 |
| Compound Name | (5R,5aR,8aR,9S,9aS)-9-hydroxy-5,7,7-trimethyl-1,5,5a,6,8,8a,9,9a-octahydroazuleno[5,6-c]furan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0300956 |
| Inchi | InChI=1S/C15H22O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4,8,10-13,16H,5-7H2,1-3H3/t8-,10+,11+,12+,13-/m0/s1 |
| Smiles | C[C@H]1C=C2[C@@H](COC2=O)[C@H]([C@H]3[C@@H]1CC(C3)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Supina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients