6,3',4'-Trimethoxyflavanone , CAS No.2922801

CAS: 2922801 Cat. No.: T1280547 Formula: C₁₈H₁₈O₅ Molecular Weight: 314.3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Canonical Smiles

COC1=CC2=C(C=C1)OC(CC2=O)C3=CC(=C(C=C3)OC)OC

IUPAC Name

2-(3,4-dimethoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one

InChIKey

KYRMOZFTJMQBFZ-UHFFFAOYSA-N

INCHI

1S/C18H18O5/c1-20-12-5-7-15-13(9-12)14(19)10-17(23-15)11-4-6-16(21-2)18(8-11)22-3/h4-9,17H,10H2,1-3H3

Molecular Weight

314.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-O-methylated flavonoids
• Alternative Parents: 4'-O-methylated flavonoids 3'-O-methylated flavonoids Flavanones Chromones Dimethoxybenzenes Phenoxy compounds Aryl alkyl ketones Anisoles Alkyl aryl ethers Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyflavonoid-skeleton - 4p-methoxyflavonoid-skeleton - 6-methoxyflavonoid-skeleton - Flavanone - Flavan - Chromone - Chromane - Benzopyran - 1-benzopyran - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Aryl ketone - Phenoxy compound - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ketone - Ether - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.
• External Descriptors: Flavanones

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: 314.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 314.115 Da
• Monoisotopic Mass: 314.115 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 412.000
• 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