(5Z)-5-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enylidene]-4-methylfuran-2-one
PubChem CID: 10045588
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 763.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5Z)-5-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enylidene]-4-methylfuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQIVGIMAECGREU-IJOZEPNZSA-N |
| Fcsp3 | 0.64 |
| Logs | -4.558 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.438 |
| Compound Name | (5Z)-5-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enylidene]-4-methylfuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 384.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.3718720000000015 |
| Inchi | InChI=1S/C25H36O3/c1-17-7-12-22-24(3,4)13-6-14-25(22,5)20(17)10-8-19(16-26)9-11-21-18(2)15-23(27)28-21/h9,11,15,22,26H,6-8,10,12-14,16H2,1-5H3/b19-9+,21-11-/t22-,25+/m0/s1 |
| Smiles | CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC/C(=C\C=C/3\C(=CC(=O)O3)C)/CO |
| Nring | 3.0 |
| 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