(3S,3aS,6S,6aS,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID: 162940893
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 | 425.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aS,6S,6aS,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSJFYGQONSAOAX-SFUXALCOSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.434 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.456 |
| Compound Name | (3S,3aS,6S,6aS,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-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 | -2.2173955999999997 |
| Inchi | InChI=1S/C15H22O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h9-11,13,17H,4-7H2,1-3H3/t9-,10-,11-,13-,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]([C@H]3CCC(=C3[C@H]2OC1=O)C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysosplenium Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients