6-Carboxyl-4-phenyl-3,4-dihydrocoumarin - ≥95% , CAS No.356782-33-7

CAS: 356782-33-7 Cat. No.: C1332100 Molecular Weight: 268.26 PubChem CID: 9900056

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(C2=C(C=CC(=C2)C(=O)O)OC1=O)C3=CC=CC=C3
• IUPAC Name: 2-oxo-4-phenyl-3,4-dihydrochromene-6-carboxylic acid
• InChIKey: HFIYMVVVMUZHSJ-UHFFFAOYSA-N
• INCHI: 1S/C16H12O4/c17-15-9-12(10-4-2-1-3-5-10)13-8-11(16(18)19)6-7-14(13)20-15/h1-8,12H,9H2,(H,18,19)
• Isomeric SMILES: C1C(C2=C(C=CC(=C2)C(=O)O)OC1=O)C3=CC=CC=C3
• PubChem CID: 9900056
• Molecular Weight: 268.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Neoflavonoids
      • Subclass Neoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Neoflavonoids
• Subclass: Neoflavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavans
• Alternative Parents: 3,4-dihydrocoumarins 1-benzopyrans Benzene and substituted derivatives Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Neoflavan - 3,4-dihydrocoumarin - Chromane - Benzopyran - 1-benzopyran - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Lactone - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as neoflavans. These are neoflavonoids with a structure based on a 3,4-dihydro-4-aryl-2H-1-benzopyran skeleton.
• 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: 268.260 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 268.074 Da
• Monoisotopic Mass: 268.074 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 386.000
• 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