(3aR,4aS,8aR,9aR)-4a-hydroxy-8a-methyl-3,5-dimethylidene-hexahydro-3aH-naphtho[2,3-b]furan-2-one
PubChem CID: 12443311
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| Compound Synonyms | AKOS040759691, TS-09952, (3aR,4aS,8aR,9aR)-4a-hydroxy-8a-methyl-3,5-dimethylidene-hexahydro-3aH-naphtho[2,3-b]furan-2-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,4aS,8aR,9aR)-4a-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LIDPBIULZNRIJE-GBOPCIDUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.725 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.805 |
| Compound Name | (3aR,4aS,8aR,9aR)-4a-hydroxy-8a-methyl-3,5-dimethylidene-hexahydro-3aH-naphtho[2,3-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7151964 |
| Inchi | InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)17)10(2)13(16)18-12/h11-12,17H,1-2,4-8H2,3H3/t11-,12-,14-,15+/m1/s1 |
| Smiles | C[C@]12CCCC(=C)[C@]1(C[C@H]3[C@@H](C2)OC(=O)C3=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Guatteria Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients