3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one
PubChem CID: 10017824
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFEMAWVCSOBMBK-YLRAASNFSA-N |
| Fcsp3 | 0.65 |
| Logs | -5.246 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.056 |
| Compound Name | 3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.6330396 |
| Inchi | InChI=1S/C20H30O2/c1-15(7-5-9-17-13-19(21)22-14-17)10-11-18-16(2)8-6-12-20(18,3)4/h7,13,18H,2,5-6,8-12,14H2,1,3-4H3/b15-7+/t18-/m1/s1 |
| Smiles | C/C(=C\CCC1=CC(=O)OC1)/CC[C@@H]2C(=C)CCCC2(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drosera Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients