5-Hydroxy-7-acetoxy-8-methoxyflavone - ≥98% , CAS No.95480-80-1

CAS: 95480-80-1 Cat. No.: H1338714 PubChem CID: 21721889

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=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)OC
• IUPAC Name: (5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl) acetate
• InChIKey: QDRDFENYJDAHOT-UHFFFAOYSA-N
• INCHI: 1S/C18H14O6/c1-10(19)23-15-9-13(21)16-12(20)8-14(11-6-4-3-5-7-11)24-18(16)17(15)22-2/h3-9,21H,1-2H3
• PubChem CID: 21721889

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: 5-hydroxyflavonoids Flavones Chromones Anisoles 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Alkyl aryl ethers Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-methoxyflavonoid-skeleton - 5-hydroxyflavonoid - Flavone - Hydroxyflavonoid - Chromone - Benzopyran - 1-benzopyran - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - 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: 326.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 326.079 Da
• Monoisotopic Mass: 326.079 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 522.000
• 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