(3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
PubChem CID: 122182540
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| Compound Synonyms | CHEMBL3594240 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UXQSNQPHEOKTFP-MRGAMWLOSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.853 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.944 |
| Compound Name | (3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6021971999999995 |
| Inchi | InChI=1S/C15H18O3/c1-9-4-7-14-13(11(3)15(17)18-14)8-12(9)6-5-10(2)16/h5-6,8-9,13-14H,3-4,7H2,1-2H3/b6-5+/t9-,13+,14-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@H](C=C1/C=C/C(=O)C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients