Alpinumisoflavone acetate - ≥95% , CAS No.86989-18-6

CAS: 86989-18-6 Cat. No.: A1005427 PubChem CID: 73554087

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=CC=C(C=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O
• IUPAC Name: [4-(5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate
• InChIKey: UGAJYYNANGVRBF-UHFFFAOYSA-N
• INCHI: 1S/C22H18O6/c1-12(23)27-14-6-4-13(5-7-14)16-11-26-18-10-17-15(8-9-22(2,3)28-17)20(24)19(18)21(16)25/h4-11,24H,1-3H3
• Isomeric SMILES: CC(=O)OC1=CC=C(C=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O
• PubChem CID: 73554087

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflavans
        • Level5 Isoflavanones
          • Level6 6-prenylated isoflavanones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflavans
• Intermediate Tree Nodes: Isoflavanones
• Direct Parent: 6-prenylated isoflavanones
• Alternative Parents: Hydroxyisoflavonoids Isoflavones Pyranochromenes 2,2-dimethyl-1-benzopyrans Chromones Phenol esters Phenoxy compounds 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Vinylogous acids Carboxylic acid esters Monocarboxylic acids and derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-prenylated isoflavanone - Isoflavone - Hydroxyisoflavonoid - Pyranochromene - 2,2-dimethyl-1-benzopyran - Chromone - Benzopyran - Phenol ester - 1-benzopyran - Phenoxy compound - Alkyl aryl ether - Pyranone - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Pyran - Vinylogous acid - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.
• 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: 378.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 378.11 Da
• Monoisotopic Mass: 378.11 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 700.000
• 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