(3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
PubChem CID: 12308596
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | LKLXPSFQDGBFPS-HZQNPPOTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | (3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.2552963999999993 |
| Inchi | InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h6-7,9,11-13,17H,4-5H2,1-3H3/t9-,11-,12-,13-,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CCC(=C3C=C[C@@]([C@@H]3[C@H]2OC1=O)(C)O)C |
| Xlogp | 1.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H20O3 |
- 1. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Source_db:cmaup_ingredients