Amaronol B - ≥98% , CAS No.226561-02-0

CAS: 226561-02-0 Cat. No.: A1047312 PubChem CID: 485522

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1O)CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
• IUPAC Name: 2-[(3,5-dihydroxy-4-methoxyphenyl)methyl]-2,4,6-trihydroxy-1-benzofuran-3-one
• InChIKey: YCDTYNVODFTPCZ-UHFFFAOYSA-N
• INCHI: 1S/C16H14O8/c1-23-14-10(19)2-7(3-11(14)20)6-16(22)15(21)13-9(18)4-8(17)5-12(13)24-16/h2-5,17-20,22H,6H2,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1O)CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
• Alternate CAS: 226561-02-0
• PubChem CID: 485522
• MeSH Entry Terms: 2,4,6-trihydroxy-2-((3',5'-dihydroxy-4'-methoxyphenyl)methyl)-3(2H)-benzofuranone;amaronol B

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: Methoxyphenols Coumarans Benzofurans Resorcinols Phenoxy compounds Methoxybenzenes Aryl alkyl ketones Anisoles 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Acyloins Vinylogous acids Hemiacetals Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Auronol - Methoxyphenol - Benzofuran - Coumaran - Anisole - Methoxybenzene - Phenol ether - Aryl alkyl ketone - Aryl ketone - Resorcinol - Phenoxy compound - Alkyl aryl ether - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Acyloin - Vinylogous acid - Hemiacetal - Ketone - Ether - Organoheterocyclic compound - Oxacycle - Polyol - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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: 334.280 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 334.069 Da
• Monoisotopic Mass: 334.069 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 473.000
• 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