Basic information
- CAS
158991-20-9- Standard SMILES
COc1ccc2c(c1OC)OC[C@@H](C1=CC(=O)C=C(O)C1=O)C2- InChIKey
ZPNCZRGNATWPGL-JTQLQIEISA-N- Molecular formula
- C17H16O6
- Average molar mass
- 316.3 g/mol
- Monoisotopic mass
- 316.09468823
Overview
isolated from Astragalus; structure in first source
Names & identifiers
- Preferred name
- Astragaluquinone
- IUPAC
- 2-[(3R)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl]-6-hydroxycyclohexa-2,5-diene-1,4-dione
- English name
- astragaluquinone
- Molecular formula
- C17H16O6
- Molecular weight
- 316.31
Names & synonyms
Astragaluquinone158991-20-91-(7,8-Dimethoxybenzopyranyl)-4-hydroxybenzoquinone2,5-Cyclohexadiene-1,4-dione, 2-(3,4-dihydro-7,8-dimethoxy-2H-1-benzopyran-3-yl)-6-hydroxy-, (R)-RefChem:115342(3R)-Astragaluquinone2-[(3R)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl]-6-hydroxycyclohexa-2,5-diene-1,4-dioneCHEMBL1979745DTXSID70936029NSC681146NSC-6811462-[(3R)-7,8-DIMETHOXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL]-6-HYDROXYCYCLOHEXA-2,5-DIENE-1,4-DIONE
Show more names
2,5-Cyclohexadiene-1,4-dione, 2-[(3R)-3,4-dihydro-7,8-dimethoxy-2H-1-benzopyran-3-yl]-6-hydroxy-
NCI60_0289702-(7,8-Dimethoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-6-hydroxycyclohexa-2,5-diene-1,4-dione
Database identifiers
- CAS
158991-20-9- PubChem CID
- 73200
- DTXSID
DTXSID70936029- ChEMBL
CHEMBL1979745- Nikkaji
- J612.397J
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 563
Physicochemical properties
- Boiling point
- 475.3 · 475.3±45.0 °C(Predicted)
- Density
- 1.387 · 1.387±0.06 g/cm3(Predicted)
- pka
- 2.83 · 2.83±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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