[(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] propanoate
PubChem CID: 162655158
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| Compound Synonyms | CHEMBL4756257 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| 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] propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORMLVFQLMLOFFB-MWHMUSMRSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -2.197 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.291 |
| 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] propanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5958870000000007 |
| Inchi | InChI=1S/C18H24O5/c1-5-16(20)22-15-9-13(7-6-11(3)19)10(2)8-14-17(15)12(4)18(21)23-14/h9-10,14-15,17H,4-8H2,1-3H3/t10-,14+,15-,17+/m0/s1 |
| Smiles | CCC(=O)O[C@H]1C=C([C@H](C[C@@H]2[C@H]1C(=C)C(=O)O2)C)CCC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients