Aflavarin - ≥98% , CAS No.144429-67-4

CAS: 144429-67-4 Cat. No.: A981972 PubChem CID: 44584646

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C4=C(C=C(C=C4OC3=O)OC)CO)OC)OC
• IUPAC Name: 8-[5-(hydroxymethyl)-4,7-dimethoxy-2-oxochromen-3-yl]-4,7-dimethoxy-5-methylchromen-2-one
• InChIKey: PQHCPIZEGQBDDY-UHFFFAOYSA-N
• INCHI: 1S/C24H22O9/c1-11-6-14(29-3)20(23-18(11)15(30-4)9-17(26)33-23)21-22(31-5)19-12(10-25)7-13(28-2)8-16(19)32-24(21)27/h6-9,25H,10H2,1-5H3
• Isomeric SMILES: CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C4=C(C=C(C=C4OC3=O)OC)CO)OC)OC
• Alternate CAS: 144429-67-4
• PubChem CID: 44584646

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Pyranoisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Pyranoisoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranoisoflavonoids
• Alternative Parents: Isoflav-3-enones Coumarins and derivatives 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Vinylogous esters Heteroaromatic compounds Lactones Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranoisoflavonoid - Isoflav-3-enone skeleton - Coumarin - Benzopyran - 1-benzopyran - Anisole - Phenol ether - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous ester - Lactone - Organoheterocyclic compound - Oxacycle - Ether - Primary alcohol - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.
• 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

Chemical and Physical Properties

• Molecular Weight: 454.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 454.126 Da
• Monoisotopic Mass: 454.126 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 834.000
• 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