9-Oxo-10,11-dehydroageraphorone
PubChem CID: 131636964
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| Compound Synonyms | 9-Oxo-10,11-dehydroageraphorone, 79491-71-7, Euptox A, DTXSID401033632, HY-N2802, AKOS040762569, 2,6-Naphthalenedione, 1,3,4,4a,5,8a-hexahydro-4,7-dimethyl-1-(1-methylethylidene)-, (4S,4aR,8aS)-, CS-0023341, (4S,4aR,8aS)-1,3,4,4a,5,8a-Hexahydro-4,7-dimethyl-1-(1-methylethylidene)-2,6-naphthalenedione, (4S,4aR,8aS)-4,7-dimethyl-1-(propan-2-ylidene)-4,4a,5,8a-tetrahydro-3H-naphthalene-2,6-dione |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDQAKTSDUZUBQC-MVWJERBFSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.946 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.809 |
| Compound Name | 9-Oxo-10,11-dehydroageraphorone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9814026 |
| Inchi | InChI=1S/C15H20O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12H,6-7H2,1-4H3/t9-,11+,12+/m0/s1 |
| Smiles | C[C@H]1CC(=O)C(=C(C)C)[C@H]2[C@@H]1CC(=O)C(=C2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients