3-[(3E,7E)-10-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4,8-dimethyldeca-3,7-dienyl]-2H-furan-5-one
PubChem CID: 10248615
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(3E,7E)-10-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4,8-dimethyldeca-3,7-dienyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C25H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHYDZULPKRRAKT-HFVPNPRRSA-N |
| Fcsp3 | 0.64 |
| Logs | -5.273 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.65 |
| Compound Name | 3-[(3E,7E)-10-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4,8-dimethyldeca-3,7-dienyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 370.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.022877400000001 |
| Inchi | InChI=1S/C25H38O2/c1-19(11-7-13-22-17-24(26)27-18-22)9-6-10-20(2)14-15-23-21(3)12-8-16-25(23,4)5/h10-11,17,23H,3,6-9,12-16,18H2,1-2,4-5H3/b19-11+,20-10+/t23-/m1/s1 |
| Smiles | C/C(=C\CCC1=CC(=O)OC1)/CC/C=C(\C)/CC[C@@H]2C(=C)CCCC2(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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