Flavodic Acid , CAS No.37470-13-6

CAS: 37470-13-6 Cat. No.: F1040781 Formula: C₁₉H₁₄O₈ Peso molecolare: 370.300 Numero EC: EINECS253-517-0

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OCC(=O)O)OCC(=O)O
• IUPAC Name: 2-[5-(carboxymethoxy)-4-oxo-2-phenylchromen-7-yl]oxyacetic acid
• InChIKey: IGCSSLDDCHLXGL-UHFFFAOYSA-N
• INCHI: 1S/C19H14O8/c20-13-8-14(11-4-2-1-3-5-11)27-16-7-12(25-9-17(21)22)6-15(19(13)16)26-10-18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)
• Peso molecolare: 370.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavones
• Alternative Parents: Phenoxyacetic acid derivatives Chromones Pyranones and derivatives Alkyl aryl ethers Dicarboxylic acids and derivatives Vinylogous esters Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavone - Chromone - Phenoxyacetate - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous ester - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
• External Descriptors: Not available

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

Proprietà chimiche e fisiche

• Peso molecolare: 370.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 370.069 Da
• Monoisotopic Mass: 370.069 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 607.000
• 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