[(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 2-methylpropanoate
PubChem CID: 162650644
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| Compound Synonyms | CHEMBL4748408 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| 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] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGMVRHHOFREWPW-RGXXSHLXSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.624 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.385 |
| 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] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0419544 |
| Inchi | InChI=1S/C19H26O5/c1-10(2)18(21)23-16-9-14(7-6-12(4)20)11(3)8-15-17(16)13(5)19(22)24-15/h9-11,15-17H,5-8H2,1-4H3/t11-,15+,16-,17+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H]([C@H](C=C1CCC(=O)C)OC(=O)C(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