Combretol - ≥98% , CAS No.5084-19-5

CAS: 5084-19-5 Cat. No.: C1039272 Formula: C₂₀H₂₀O₈ Molecular Weight: 388.37 PubChem CID: 12303802

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)OC)O
• IUPAC Name: 5-hydroxy-3,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• InChIKey: SUNUQCQIFHHEOW-UHFFFAOYSA-N
• INCHI: 1S/C20H20O8/c1-23-11-8-12(21)16-13(9-11)28-18(20(27-5)17(16)22)10-6-14(24-2)19(26-4)15(7-10)25-3/h6-9,21H,1-5H3
• Isomeric SMILES: COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)OC)O
• PubChem CID: 12303802
• Molecular Weight: 388.37

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: 7-O-methylated flavonoids
• Alternative Parents: 3'-O-methylated flavonoids 3-O-methylated flavonoids 4'-O-methylated flavonoids 5-hydroxyflavonoids Flavones 3-methoxychromones Anisoles Phenoxy compounds Methoxybenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Heteroaromatic compounds Vinylogous acids Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-methoxyflavonoid-skeleton - 3p-methoxyflavonoid-skeleton - 3-methoxyflavonoid-skeleton - 4p-methoxyflavonoid-skeleton - Hydroxyflavonoid - Flavone - 5-hydroxyflavonoid - 3-methoxychromone - Chromone - Benzopyran - 1-benzopyran - Methoxybenzene - Anisole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyranone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous acid - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Ether - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
• 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

Chemical and Physical Properties

• Molecular Weight: 388.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 388.116 Da
• Monoisotopic Mass: 388.116 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 577.000
• 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