Oidiodendronic acid
PubChem CID: 9860399
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| Compound Synonyms | Oidiodendronic acid, Oidiodendronate, (6AR,7S,10as)-7,10a-dimethyl-2-oxo-2H,4H,6H,6ah,7H,8H,9H,10H,10ah-cyclohexa(F)isochromene-7-carboxylate, (6AR,7S,10as)-7,10a-dimethyl-2-oxo-2H,4H,6H,6ah,7H,8H,9H,10H,10ah-cyclohexa[F]isochromene-7-carboxylate, (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo(f)isochromene-7-carboxylic acid, (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylic acid, CHEBI:225761, (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[]isochromene-7-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C16H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FIZSONPJJYYMRC-WQVCFCJDSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.707 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.054 |
| Compound Name | Oidiodendronic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8165584 |
| Inchi | InChI=1S/C16H20O4/c1-15-6-3-7-16(2,14(18)19)12(15)5-4-10-9-20-13(17)8-11(10)15/h4,8,12H,3,5-7,9H2,1-2H3,(H,18,19)/t12-,15-,16+/m1/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1CC=C3C2=CC(=O)OC3)(C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Serriola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Myrica Nagi (Plant) Rel Props:Source_db:cmaup_ingredients