(3aR,5aS,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,6,7,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,8-dione
PubChem CID: 15765550
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| Compound Synonyms | SCHEMBL530909 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,5aS,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,6,7,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJQNORUJCLAZCD-NWANDNLSSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.177 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.967 |
| Compound Name | (3aR,5aS,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,6,7,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9135909999999998 |
| Inchi | InChI=1S/C15H18O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h12,18H,2,4-7H2,1,3H3/t12-,14+,15+/m0/s1 |
| Smiles | CC1=C2[C@H]3[C@@](CC[C@]2(CCC1=O)C)(C(=C)C(=O)O3)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