(3R,3aS,9bR)-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID: 14707530
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,3aS,9bR)-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXFYVUSLXOCLFO-SCDSUCTJSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.675 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.235 |
| Compound Name | (3R,3aS,9bR)-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4964033999999993 |
| Inchi | InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,10,12,14H,4,7H2,1-3H3/t10-,12+,14-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CCC(=C3C=CC(=C3[C@@H]2OC1=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Source_db:cmaup_ingredients