(3aR,7S,8aR)-7-methyl-3-methylidene-6-(3-oxobut-1-enyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
PubChem CID: 162916959
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| 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,7S,8aR)-7-methyl-3-methylidene-6-(3-oxobut-1-enyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RBRPTFMVULVGIC-CUOATXAZSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.243 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.489 |
| Compound Name | (3aR,7S,8aR)-7-methyl-3-methylidene-6-(3-oxobut-1-enyl)-4,7,8,8a-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 | -2.5643971999999997 |
| Inchi | InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/t9-,13+,14+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H](CC=C1C=CC(=O)C)C(=C)C(=O)O2 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients