5,7-Diacetoxy-3,4',8-trimethoxyflavone - ≥98% , CAS No.5128-43-8

CAS: 5128-43-8 Cat. No.: D1296154 PubChem CID: 13916287

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=CC(=C(C2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)OC)OC)OC)OC(=O)C
• IUPAC Name: [7-acetyloxy-3,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
• InChIKey: PKVJLPXCFDHGEY-UHFFFAOYSA-N
• INCHI: 1S/C22H20O9/c1-11(23)29-15-10-16(30-12(2)24)20(27-4)21-17(15)18(25)22(28-5)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3
• PubChem CID: 13916287

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 8-O-methylated flavonoids
• Alternative Parents: 3-O-methylated flavonoids 4'-O-methylated flavonoids Flavones 3-methoxychromones Phenoxy compounds Anisoles Methoxybenzenes Pyranones and derivatives Alkyl aryl ethers Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-methoxyflavonoid-skeleton - 4p-methoxyflavonoid-skeleton - 8-methoxyflavonoid-skeleton - Flavone - 3-methoxychromone - Chromone - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Pyranone - Alkyl aryl ether - Benzenoid - Pyran - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Ether - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 428.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 428.111 Da
• Monoisotopic Mass: 428.111 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 722.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1