Acicerone
Basic information
- CAS
2746-86-3- Standard SMILES
COc1cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2cc1O- InChIKey
WKFSLLANSCHECV-UHFFFAOYSA-N- Molecular formula
- C17H12O6
- Average molar mass
- 312.27 g/mol
Overview
3-(Benzo[d][1,3]dioxol-5-yl)-6-hydroxy-7-methoxy-4H-chromen-4-one has been reported in Astragalus cicer with data available.
Names & identifiers
- Preferred name
- Acicerone
- IUPAC
- 3-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxychromen-4-one
- English name
- 6-Hydroxy-7-methoxy-3',4'-methylenedioxyisoflavone
- Molecular formula
- C17H12O6
- Molecular weight
- 312.27
Names & synonyms
Acicerone2746-86-36-Hydroxy-7-methoxy-3',4'-methylenedioxyisoflavone3-(Benzo[d][1,3]dioxol-5-yl)-6-hydroxy-7-methoxy-4H-chromen-4-oneSCHEMBL29365787FA654573-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-chromen-4-one3-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxychromen-4-one4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-
Database identifiers
- CAS
2746-86-3- Nikkaji
- J606.979G
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 74.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 503
Physicochemical properties
- Melting point
- 250 · 250-252 °C
- Boiling point
- 545.6 · 545.6±50.0 °C(Predicted)
- Density
- 1.466 · 1.466±0.06 g/cm3(Predicted)
- pka
- 8.91 · 8.91±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…