8-Hydroxy-3,5,6,7,3',4'-hexamethoxyflavone - ≥98% , CAS No.1000415-56-4

CAS: 1000415-56-4 Cat. No.: H957075 PubChem CID: 134715240

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)O)OC)OC
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one
• InChIKey: UGLYUURCCQYFOV-UHFFFAOYSA-N
• INCHI: 1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-19(27-4)14(22)13-17(30-16)15(23)20(28-5)21(29-6)18(13)26-3/h7-9,23H,1-6H3
• PubChem CID: 134715240

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: 7-O-methylated flavonoids
• Alternative Parents: 3'-O-methylated flavonoids 3-O-methylated flavonoids 4'-O-methylated flavonoids 5-O-methylated flavonoids 6-O-methylated flavonoids 8-hydroxyflavonoids Flavones 3-methoxychromones Dimethoxybenzenes Anisoles Phenoxy compounds Alkyl aryl ethers Pyranones and derivatives Heteroaromatic compounds Vinylogous esters Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyflavonoid-skeleton - 3-methoxyflavonoid-skeleton - 4p-methoxyflavonoid-skeleton - 5-methoxyflavonoid-skeleton - 6-methoxyflavonoid-skeleton - 7-methoxyflavonoid-skeleton - 8-hydroxyflavonoid - Flavone - Hydroxyflavonoid - 3-methoxychromone - Chromone - O-dimethoxybenzene - Dimethoxybenzene - Benzopyran - 1-benzopyran - Phenoxy compound - Methoxybenzene - Anisole - Phenol ether - Alkyl aryl ether - Pyranone - Benzenoid - Monocyclic benzene moiety - Pyran - Vinylogous ester - Heteroaromatic compound - Ether - Organoheterocyclic compound - Oxacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 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: 418.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 418.126 Da
• Monoisotopic Mass: 418.126 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 636.000
• 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