(3S,3aS,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
PubChem CID: 101306793
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3aS,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEFUTRKIARMBLC-QFILMLMFSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.468 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.051 |
| Compound Name | (3S,3aS,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5828964 |
| Inchi | InChI=1S/C15H20O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8-11,13-14H,1,4-6H2,2-3H3/t8-,9+,10-,11-,13-,14-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CCC(=C)[C@@H]3CC(=O)[C@H]([C@@H]3[C@H]2OC1=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Hypericifolia (Plant) Rel Props:Source_db:cmaup_ingredients