[(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate
PubChem CID: 162676168
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| Compound Synonyms | CHEMBL4798947 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SZNNBCAVBUIFNA-UXDKQJBESA-N |
| Fcsp3 | 0.65 |
| Logs | -3.798 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.999 |
| Compound Name | [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2015218000000005 |
| Inchi | InChI=1S/C20H28O5/c1-11(2)8-18(22)24-17-10-15(7-6-13(4)21)12(3)9-16-19(17)14(5)20(23)25-16/h10-12,16-17,19H,5-9H2,1-4H3/t12-,16+,17-,19+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H]([C@H](C=C1CCC(=O)C)OC(=O)CC(C)C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients