Genistein-5，4′-dimethyl ether - ≥95% , CAS No.68939-22-0

CAS: 68939-22-0 Cat. No.: G769523 PubChem CID: 14308334

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3)O)OC
• IUPAC Name: 7-hydroxy-5-methoxy-3-(4-methoxyphenyl)chromen-4-one
• InChIKey: JQQULYXWXRNRAX-UHFFFAOYSA-N
• INCHI: 1S/C17H14O5/c1-20-12-5-3-10(4-6-12)13-9-22-15-8-11(18)7-14(21-2)16(15)17(13)19/h3-9,18H,1-2H3
• Isomeric SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3)O)OC
• Alternate CAS: 68939-22-0
• PubChem CID: 14308334

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass O-methylated isoflavonoids
        • Level5 4'-O-methylated isoflavonoids
          • Level6 4'-O-methylisoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: 4'-O-methylated isoflavonoids
• Direct Parent: 4'-O-methylisoflavones
• Alternative Parents: Isoflavones Hydroxyisoflavonoids Chromones Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous esters Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4p-o-methylisoflavone - Hydroxyisoflavonoid - Isoflavone - Chromone - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous ester - Organoheterocyclic compound - Ether - Oxacycle - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.
• External Descriptors: Isoflavonoids

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: 298.290 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 298.084 Da
• Monoisotopic Mass: 298.084 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 438.000
• 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