(S)-4-Oxo-2-phenylchroman-5,7-diyl diacetate - ≥95% , CAS No.111441-88-4

CAS: 111441-88-4 Cat. No.: S1336176 PubChem CID: 6546286

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=CC2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)OC(=O)C
• IUPAC Name: [(2S)-5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate
• InChIKey: YZOMNXCYSIYMOX-INIZCTEOSA-N
• INCHI: 1S/C19H16O6/c1-11(20)23-14-8-17(24-12(2)21)19-15(22)10-16(25-18(19)9-14)13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3/t16-/m0/s1
• Isomeric SMILES: CC(=O)OC1=CC2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1)OC(=O)C
• Alternate CAS: 111441-88-4
• PubChem CID: 6546286

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavanones
• Alternative Parents: Chromones Aryl alkyl ketones Alkyl aryl ethers Dicarboxylic acids and derivatives Benzene and substituted derivatives Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavanone - Chromone - Chromane - Benzopyran - 1-benzopyran - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Ketone - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Ether - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavanones. These are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.
• 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: 340.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 340.095 Da
• Monoisotopic Mass: 340.095 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 524.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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