(1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione
PubChem CID: 46886772
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1095899 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNXOQTZXOHWPCJ-LFUTUZGBSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.694 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.484 |
| Compound Name | (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5954963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h7,9-11,13H,4-6H2,1-3H3/t7-,9-,10-,11-,13+/m0/s1 |
| Smiles | C[C@H]1CC(=O)C2=C(C[C@@H]3[C@@H](C[C@@H]12)[C@@H](C(=O)O3)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all