Quercetin pentaacetate , CAS No.1064-06-8

CAS: 1064-06-8 Cat. No.: Q1363847 Peso molecular: 512.42 PubChem CID: 14005

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• IUPAC Name: [2-acetyloxy-4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenyl] acetate
• InChIKey: JQUHMSXLZZWRHU-UHFFFAOYSA-N
• INCHI: 1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3
• Isómeros SMILES: CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• PubChem CID: 14005
• Peso molecular: 512.42

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: Flavones
• Alternative Parents: Pentacarboxylic acids and derivatives Chromones Phenol esters Phenoxy compounds Pyranones and derivatives Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavone - Pentacarboxylic acid or derivatives - Chromone - Benzopyran - 1-benzopyran - Phenol ester - Phenoxy compound - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 512.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 11
• Exact Mass: 512.095 Da
• Monoisotopic Mass: 512.095 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 998.000
• 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