Myricetin hexaacetate
Basic information
- CAS
14813-29-7- Standard SMILES
CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)oc2c1- InChIKey
QBFUXEWYAKYOPN-UHFFFAOYSA-N- Molecular formula
- C27H22O14
- Average molar mass
- 570.5 g/mol
- Monoisotopic mass
- 570.10095537
Names & identifiers
- Preferred name
- Myricetin hexaacetate
- IUPAC
- [3,5-diacetyloxy-4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-7-yl] acetate
- English name
- MYRICETINHEXAACETATE
- Molecular formula
- C27H22O14
- Molecular weight
- 570.46
Names & synonyms
Myricetin hexaacetate14813-29-7MYRICETINHEXAACETATEBRN 03817873,3',4',5,5',7-Hexahydroxyflavone hexaacetate[3,5-diacetyloxy-4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-7-yl] acetate4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-, hexaacetateCHEMBL480305SCHEMBL20581611DTXSID60163887FLAVONE, 3,3',4',5,5',7-HEXAHYDROXY-, HEXAACETATE4H-1-Benzopyran-4-one, 3,5,7-tris(acetyloxy)-2-(3,4,5-tris(acetyloxy)phenyl)-
Show more names
4H-1-Benzopyran-4-one, 3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-
4-Oxo-2-[3,4,5-tris(acetyloxy)phenyl]-4H-1-benzopyran-3,5,7-triyl triacetate
Database identifiers
- CAS
14813-29-7- PubChem CID
- 26925
- DTXSID
DTXSID60163887- ChEMBL
CHEMBL480305- Nikkaji
- J126.063D
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 184 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 13
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,110
Physicochemical properties
- Melting point
- 211 · 211-213 °C (decomp)(Solv: ethyl acetate (141-78-6); ligroine (8032-32-4))
- Boiling point
- 716.2 · 716.2±60.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- LogP
- -0.87 · -0.870 (est)
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Compound notes
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