Kaempferol 5-methyl ether , CAS No.22044-80-0

CAS: 22044-80-0 Cat. No.: K1292928 PubChem CID: 5319694

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O
• IUPAC Name: 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one
• InChIKey: ZWWRUVANJRMPKX-UHFFFAOYSA-N
• INCHI: 1S/C16H12O6/c1-21-11-6-10(18)7-12-13(11)14(19)15(20)16(22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
• Isomeric SMILES: COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O
• Alternate CAS: 22044-80-0
• PubChem CID: 5319694

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonols
• Alternative Parents: 5-O-methylated flavonoids 7-hydroxyflavonoids 4'-hydroxyflavonoids 3-hydroxyflavonoids Chromones Anisoles Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous esters Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-methoxyflavonoid-skeleton - 3-hydroxyflavone - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - Hydroxyflavonoid - 7-hydroxyflavonoid - Chromone - Benzopyran - 1-benzopyran - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Phenol - Alkyl aryl ether - Pyran - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous ester - Ether - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonols. These are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
• External Descriptors: Flavones and Flavonols

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: 300.260 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 300.063 Da
• Monoisotopic Mass: 300.063 Da
• Topological Polar Surface Area: 96.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 465.000
• 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