(3E,5S)-3-[(4E,8E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID: 162966330
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 | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3E,5S)-3-[(4E,8E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C25H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMIMYYCYXSOXED-NWNKUTDPSA-N |
| Fcsp3 | 0.52 |
| Logs | -4.423 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.169 |
| Compound Name | (3E,5S)-3-[(4E,8E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.386866600000001 |
| Inchi | InChI=1S/C25H34O4/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/h9-10,13-15,23H,5-8,11-12,16-17H2,1-4H3/b19-10+,20-9+,22-13+/t23-/m1/s1 |
| Smiles | CC(=C[C@@H]1C/C(=C\CC/C(=C/CC/C(=C/CCC2=CC(=O)OC2)/C)/C)/C(=O)O1)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 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