5,7-Dihydroxy-3',4'-dimethoxyisoflavone , CAS No.53084-11-0

CAS: 53084-11-0 Cat. No.: D1353595 PubChem CID: 5408543

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)OC
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-5,7-dihydroxychromen-4-one
• InChIKey: KRJPWSDKKBLTLE-UHFFFAOYSA-N
• INCHI: 1S/C17H14O6/c1-21-13-4-3-9(5-14(13)22-2)11-8-23-15-7-10(18)6-12(19)16(15)17(11)20/h3-8,18-19H,1-2H3
• Isomeric SMILES: COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)OC
• Alternate CAS: 53084-11-0
• PubChem CID: 5408543

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: 3'-O-methylisoflavones Isoflavones Hydroxyisoflavonoids Chromones Dimethoxybenzenes Phenoxy compounds Anisoles Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4p-o-methylisoflavone - 3p-methoxyisoflavone - Isoflavone - Hydroxyisoflavonoid - Chromone - Benzopyran - O-dimethoxybenzene - Dimethoxybenzene - 1-benzopyran - Anisole - Methoxybenzene - Phenoxy compound - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous acid - Heteroaromatic compound - Ether - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Organooxygen 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: 314.290 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 314.079 Da
• Monoisotopic Mass: 314.079 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 476.000
• 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