4H-1-Benzopyran-4-one, 7-((2(or 6)-O-acetyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-
Basic information
- CAS
79080-62-9- Standard SMILES
CC(=O)O.O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12- InChIKey
MNEOLKCTAJQVSY-NVADMLJHSA-N- Molecular formula
- C23H24O12
- Average molar mass
- 492.4 g/mol
- Monoisotopic mass
- 492.1267762
Names & identifiers
- Preferred name
- 4H-1-Benzopyran-4-one, 7-((2(or 6)-O-acetyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-
- IUPAC
- acetic acid;5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Names & synonyms
79080-62-94H-1-Benzopyran-4-one, 7-((2(or 6)-O-acetyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-DTXSID101000250Acetic acid--5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside (1/1)Acetic acid--5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl hexopyranoside (1/1)
Database identifiers
- CAS
79080-62-9- PubChem CID
- 5488738
- DTXSID
DTXSID101000250
Properties
Computed structural properties
- Topological polar surface area
- 203 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 706
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…