Dihydroformononetin - ≥95% , CAS No.4626-22-6

CAS: 4626-22-6 Cat. No.: D1303828 Peso molecular: 270.28 PubChem CID: 14730796

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O
• IUPAC Name: 7-hydroxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
• InChIKey: INYISIYHXQDCPK-UHFFFAOYSA-N
• INCHI: 1S/C16H14O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-8,14,17H,9H2,1H3
• Isómeros SMILES: COC1=CC=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O
• PubChem CID: 14730796
• Peso molecular: 270.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Isoflavonoids
      • Subclass O-methylated isoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 4'-O-methylated isoflavonoids
• Alternative Parents: Isoflavanones Isoflavanols Hydroxyisoflavonoids Chromones Phenoxy compounds Methoxybenzenes Aryl alkyl ketones Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4p-methoxyisoflavonoid - Hydroxyisoflavonoid - Isoflavanol - Isoflavanone - Isoflavan - Chromone - Chromane - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Ketone - Oxacycle - Ether - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
• 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

Propiedades químicas y físicas

• Peso molecular: 270.280 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 270.089 Da
• Monoisotopic Mass: 270.089 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 348.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1