(3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID: 162917911
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C25H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COKIPKAOLSMHOF-PZYODIIOSA-N |
| Fcsp3 | 0.44 |
| Logs | -4.685 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.503 |
| Compound Name | (3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -5.471867400000002 |
| Inchi | InChI=1S/C25H32O4/c1-18(2)14-23-16-22(25(27)29-23)13-7-11-20(4)9-5-8-19(3)10-6-12-21-15-24(26)28-17-21/h6,9-10,12-15,23H,5,7-8,11,16-17H2,1-4H3/b12-6+,19-10+,20-9+,22-13-/t23-/m0/s1 |
| Smiles | CC(=C[C@H]1C/C(=C/CC/C(=C/CC/C(=C/C=C/C2=CC(=O)OC2)/C)/C)/C(=O)O1)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 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