3,3',7-Trihydroxy-4'-methoxyflavone , CAS No.57396-72-2

CAS: 57396-72-2 Cat. No.: T991463 Peso molecular: 300.26 PubChem CID: 5378244

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O
• IUPAC Name: 3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
• InChIKey: QVYSSMFEUBQBEU-UHFFFAOYSA-N
• INCHI: 1S/C16H12O6/c1-21-12-5-2-8(6-11(12)18)16-15(20)14(19)10-4-3-9(17)7-13(10)22-16/h2-7,17-18,20H,1H3
• Isómeros SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O
• PubChem CID: 5378244
• Peso molecular: 300.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonols
• Alternative Parents: 4'-O-methylated flavonoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 7-hydroxyflavonoids Chromones Methoxyphenols Methoxybenzenes Anisoles Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Heteroaromatic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4p-methoxyflavonoid-skeleton - 3-hydroxyflavone - 3'-hydroxyflavonoid - 3-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Chromone - Benzopyran - Methoxyphenol - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 300.260 g/mol
• XLogP3: 2.300
• 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: 473.000
• 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