(3aR,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID: 98659233
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 | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWRZDLYJNURUHS-CRWXNKLISA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.494 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.239 |
| Compound Name | (3aR,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro-3aH-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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8870033999999998 |
| Inchi | InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12+,13-,14-/m0/s1 |
| Smiles | CC1=CC[C@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cladrastis Kentukea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Inula Royleana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Rostrata (Plant) Rel Props:Source_db:cmaup_ingredients