Isochandalone - ≥95% , CAS No.121747-90-8

CAS: 121747-90-8 Cat. No.: I1034842 PubChem CID: 15907834

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)O)C
• IUPAC Name: 3-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
• InChIKey: CUDNUXBRPAPDBJ-UHFFFAOYSA-N
• INCHI: 1S/C25H24O5/c1-14(2)5-7-17-19(26)12-21-22(23(17)27)24(28)18(13-29-21)15-6-8-20-16(11-15)9-10-25(3,4)30-20/h5-6,8-13,26-27H,7H2,1-4H3
• Isomeric SMILES: CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)O)C
• Alternate CAS: 121747-90-8
• PubChem CID: 15907834

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflavans
        • Level5 Isoflavanones
          • Level6 6-prenylated isoflavanones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflavans
• Intermediate Tree Nodes: Isoflavanones
• Direct Parent: 6-prenylated isoflavanones
• Alternative Parents: Pyranoisoflavonoids Isoflavones Hydroxyisoflavonoids 2,2-dimethyl-1-benzopyrans Chromones Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-prenylated isoflavanone - Pyranoisoflavonoid - Hydroxyisoflavonoid - Isoflavone - 2,2-dimethyl-1-benzopyran - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Oxacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.
• External Descriptors: Isoflavonoids

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: 404.500 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 404.162 Da
• Monoisotopic Mass: 404.162 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 760.000
• 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