beta-Oplopenone
PubChem CID: 21626411
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| Compound Synonyms | .beta.-Oplopenone, 1-((1R,3aS,7R,7aR)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl)ethanone, 1-((1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl)ethanone, 1-[(1R,3aS,7R,7aR)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone, 1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(1R,3aS,7R,7aR)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKWVCZPTAAKDIY-APIJFGDWSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.505 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.069 |
| Compound Name | beta-Oplopenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2981071999999996 |
| Inchi | InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-7-8-14(11(4)16)15(12)13/h9,12-15H,3,5-8H2,1-2,4H3/t12-,13-,14+,15-/m1/s1 |
| Smiles | CC(C)[C@H]1CCC(=C)[C@@H]2[C@@H]1[C@@H](CC2)C(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients