(2E,4E)-2-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-5-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]penta-2,4-dienal
PubChem CID: 163011548
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2E,4E)-2-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-5-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]penta-2,4-dienal |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C25H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FMCDEBKDPYNHPK-UHEYQGPOSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.295 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.065 |
| Compound Name | (2E,4E)-2-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-5-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]penta-2,4-dienal |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.825566600000002 |
| Inchi | InChI=1S/C25H34O4/c1-17-9-12-21-24(2,3)13-6-14-25(21,4)20(17)11-10-18(16-26)7-5-8-19-15-22(27)29-23(19)28/h5,7-8,15-16,21,23,28H,6,9-14H2,1-4H3/b8-5+,18-7+/t21-,23+,25+/m0/s1 |
| Smiles | CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC/C(=C\C=C\C3=CC(=O)O[C@H]3O)/C=O |
| Nring | 5.0 |
| 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