(5R,5aR,8aR,9S)-9-hydroxy-5,7,7-trimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one
PubChem CID: 163037566
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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 | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5R,5aR,8aR,9S)-9-hydroxy-5,7,7-trimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZXDHHBBELMIIO-VUXODMRMSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.207 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.981 |
| Compound Name | (5R,5aR,8aR,9S)-9-hydroxy-5,7,7-trimethyl-1,4,5,5a,6,8,8a,9-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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7339955999999996 |
| 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/h8,10-11,13,16H,4-7H2,1-3H3/t8-,10-,11-,13+/m1/s1 |
| Smiles | C[C@@H]1CC2=C(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