[(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] (3R)-3-methylpentanoate
PubChem CID: 162667242
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| Compound Synonyms | CHEMBL4786619 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| 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] (3R)-3-methylpentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HKLNTXQGMWYTBA-OURCTZAQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.07 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.606 |
| 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] (3R)-3-methylpentanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5626892000000008 |
| Inchi | InChI=1S/C21H30O5/c1-6-12(2)9-19(23)25-18-11-16(8-7-14(4)22)13(3)10-17-20(18)15(5)21(24)26-17/h11-13,17-18,20H,5-10H2,1-4H3/t12-,13+,17-,18+,20-/m1/s1 |
| Smiles | CC[C@@H](C)CC(=O)O[C@H]1C=C([C@H](C[C@@H]2[C@H]1C(=C)C(=O)O2)C)CCC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients