Amaronol A - ≥98% , CAS No.226560-96-9

CAS: 226560-96-9 Cat. No.: A1341580 PubChem CID: 485521

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1O)O)O)CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O
• IUPAC Name: 2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-1-benzofuran-3-one
• InChIKey: KZFYMOSMINTUQG-UHFFFAOYSA-N
• INCHI: 1S/C15H12O8/c16-7-3-8(17)12-11(4-7)23-15(22,14(12)21)5-6-1-9(18)13(20)10(19)2-6/h1-4,16-20,22H,5H2
• Isomeric SMILES: C1=C(C=C(C(=C1O)O)O)CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O
• PubChem CID: 485521
• MeSH Entry Terms: 2,4,6-trihydroxy-2-((3',4',5'-trihydroxyphenyl)methyl)-3(2H)-benzofuranone;amaronol A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Aurone flavonoids
      • Subclass Auronols

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Aurone flavonoids
• Subclass: Auronols
• Intermediate Tree Nodes: Not available
• Direct Parent: Auronols
• Alternative Parents: Pyrogallols and derivatives Coumarans Benzofurans Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Acyloins Vinylogous acids Hemiacetals Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Auronol - Coumaran - Benzenetriol - Benzofuran - Pyrogallol derivative - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Acyloin - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Hemiacetal - Ketone - Oxacycle - Organoheterocyclic compound - Polyol - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as auronols. These are aurone flavonoids in which the pyran ring of the aurone skeleton carries a hydroxyl group at the 2-position.
• External Descriptors: Aurone flavonoids

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: 320.250 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 320.053 Da
• Monoisotopic Mass: 320.053 Da
• Topological Polar Surface Area: 148.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 458.000
• 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