(3aS,7S,8aS)-6-[(1R)-1-hydroxy-3-oxobutyl]-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
PubChem CID: 162925130
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,7S,8aS)-6-[(1R)-1-hydroxy-3-oxobutyl]-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FVJAKCWZKUQZHO-IOEYQFCTSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.408 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.412 |
| Compound Name | (3aS,7S,8aS)-6-[(1R)-1-hydroxy-3-oxobutyl]-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7847901999999998 |
| Inchi | InChI=1S/C15H20O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h4,8,12-14,17H,3,5-7H2,1-2H3/t8-,12-,13+,14-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@@H](CC=C1[C@@H](CC(=O)C)O)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Guatteria Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients