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

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

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)O)C

CAS alternativo

121747-90-8

PubChem CID

15907834

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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