Daidzein diacetate - ≥98% , CAS No.3682-01-7

CAS: 3682-01-7 Cat. No.: D1351567 Molecular Weight: 338.3

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: CC(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C
• IUPAC Name: [4-(7-acetyloxy-4-oxochromen-3-yl)phenyl] acetate
• InChIKey: OHNNFNBOPWLDFH-UHFFFAOYSA-N
• INCHI: 1S/C19H14O6/c1-11(20)24-14-5-3-13(4-6-14)17-10-23-18-9-15(25-12(2)21)7-8-16(18)19(17)22/h3-10H,1-2H3
• Molecular Weight: 338.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Chromones Phenol esters Phenoxy compounds Pyranones and derivatives Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Chromone - Benzopyran - 1-benzopyran - Phenol ester - Phenoxy compound - Pyranone - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
• 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: 338.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 338.079 Da
• Monoisotopic Mass: 338.079 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 572.000
• 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