methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate
PubChem CID: 122182498
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| Compound Synonyms | CHEMBL3594187 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C14H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FIJYMUJSBPMMPJ-XPXLGCRWSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.64 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.438 |
| Compound Name | methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 252.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4033219999999997 |
| Inchi | InChI=1S/C14H20O4/c1-8-6-12-11(9(2)14(16)18-12)5-4-10(8)7-13(15)17-3/h4,8-9,11-12H,5-7H2,1-3H3/t8-,9-,11+,12-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](CC=C1CC(=O)OC)[C@@H](C(=O)O2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients