(3R,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-carbaldehyde
PubChem CID: 122182502
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| Compound Synonyms | CHEMBL3594191 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C12H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AACLWACKHXOGDA-URPMGSGRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.257 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.804 |
| Compound Name | (3R,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 208.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1613934 |
| Inchi | InChI=1S/C12H16O3/c1-7-5-11-10(4-3-9(7)6-13)8(2)12(14)15-11/h3,6-8,10-11H,4-5H2,1-2H3/t7-,8+,10+,11-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](CC=C1C=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