Isoglycycoumarin , CAS No.117038-82-1

CAS: 117038-82-1 Cat. No.: I1225971 Molecular Weight: 368.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)C
• IUPAC Name: 7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
• InChIKey: PHHAXWBLJNBVNS-UHFFFAOYSA-N
• INCHI: 1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)12-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3
• Molecular Weight: 368.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Hydroxyisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Hydroxyisoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyisoflavonoids
• Alternative Parents: Isoflav-3-enones Linear pyranocoumarins Pyranochromenes 2,2-dimethyl-1-benzopyrans Resorcinols Anisoles Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflav-3-enone skeleton - Hydroxyisoflavonoid - Pyranocoumarin - Linear pyranocoumarin - Pyranochromene - 2,2-dimethyl-1-benzopyran - Coumarin - Chromane - Benzopyran - 1-benzopyran - Resorcinol - Anisole - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Pyranone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups.
• External Descriptors: Other Flavonoids

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: 368.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 368.126 Da
• Monoisotopic Mass: 368.126 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 614.000
• 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