(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetic acid - ≥97% , CAS No.664366-03-4

CAS: 664366-03-4 Cat. No.: D1356086 PubChem CID: 929616

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=COC2=CC3=C(C=C12)C(=C(C(=O)O3)CC(=O)O)C
• IUPAC Name: 2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetic acid
• InChIKey: GZTDMFIUPUXXTH-UHFFFAOYSA-N
• INCHI: 1S/C15H12O5/c1-7-6-19-12-5-13-10(3-9(7)12)8(2)11(4-14(16)17)15(18)20-13/h3,5-6H,4H2,1-2H3,(H,16,17)
• Isomeric SMILES: CC1=COC2=CC3=C(C=C12)C(=C(C(=O)O3)CC(=O)O)C
• Alternate CAS: 664366-03-4
• PubChem CID: 929616

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Furanocoumarins
        • Level5 Linear furanocoumarins
          • Level6 Psoralens

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Linear furanocoumarins
• Direct Parent: Psoralens
• Alternative Parents: 1-benzopyrans Benzofurans Pyranones and derivatives Benzenoids Heteroaromatic compounds Furans Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Psoralen - Benzopyran - 1-benzopyran - Benzofuran - Pyranone - Benzenoid - Pyran - Furan - Heteroaromatic compound - Lactone - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
• 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: 272.250 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 272.068 Da
• Monoisotopic Mass: 272.068 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 481.000
• 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