(2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylic acid
PubChem CID: 14635590
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| Compound Synonyms | ACon1_002439, NCGC00169846-01, BRD-K11060714-001-01-1 |
|---|---|
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HIDTYMFIVRETDY-VQEGESQYSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.916 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.098 |
| Compound Name | (2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3034234 |
| Inchi | InChI=1S/C20H24O5/c1-19-8-6-14-18(23)25-15(12-7-9-24-11-12)10-20(14,2)16(19)5-3-4-13(19)17(21)22/h4,7,9,11,14-16H,3,5-6,8,10H2,1-2H3,(H,21,22)/t14-,15+,16-,19+,20-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3C(=O)O[C@@H](C[C@]3([C@@H]1CCC=C2C(=O)O)C)C4=COC=C4 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients