(3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione
PubChem CID: 122182499
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| Compound Synonyms | CHEMBL3594188 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C11H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOWVWDROAUDHNC-WHQQTDPMSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -1.649 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.474 |
| Compound Name | (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 194.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9829259999999997 |
| Inchi | InChI=1S/C11H14O3/c1-6-5-10-8(3-4-9(6)12)7(2)11(13)14-10/h3-4,6-8,10H,5H2,1-2H3/t6-,7+,8+,10-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](C=CC1=O)[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