(3aR,5aR,9aR,9bR)-3a,9a-dihydroxy-5a-methyl-3,9-dimethylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one
PubChem CID: 15765551
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| Compound Synonyms | SCHEMBL24499456 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,5aR,9aR,9bR)-3a,9a-dihydroxy-5a-methyl-3,9-dimethylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWZZGEICVXRRSD-TUVASFSCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.203 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.54 |
| Compound Name | (3aR,5aR,9aR,9bR)-3a,9a-dihydroxy-5a-methyl-3,9-dimethylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | -2.1339902 |
| Inchi | InChI=1S/C15H20O4/c1-9-5-4-6-13(3)7-8-14(17)10(2)11(16)19-12(14)15(9,13)18/h12,17-18H,1-2,4-8H2,3H3/t12-,13-,14-,15+/m1/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@]1([C@H]3[C@@](CC2)(C(=C)C(=O)O3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Carambola (Plant) Rel Props:Source_db:cmaup_ingredients