Isoderrone - ≥95% , CAS No.121747-89-5

CAS: 121747-89-5 Cat. No.: I1324729 PubChem CID: 14237660

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)C
• IUPAC Name: 3-(2,2-dimethylchromen-6-yl)-5,7-dihydroxychromen-4-one
• InChIKey: WTNXJYOYGPGIJK-UHFFFAOYSA-N
• INCHI: 1S/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)14-10-24-17-9-13(21)8-15(22)18(17)19(14)23/h3-10,21-22H,1-2H3
• Isómeros SMILES: CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)C
• PubChem CID: 14237660

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Isoflavonoids
      • Subclass Pyranoisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Isoflavonoids
• Subclass: Pyranoisoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranoisoflavonoids
• Alternative Parents: 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: Pyranoisoflavonoid - Isoflavone - Hydroxyisoflavonoid - 2,2-dimethyl-1-benzopyran - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - 1-hydroxy-4-unsubstituted benzenoid - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Ether - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.
• 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

Propiedades químicas y físicas

• Peso molecular: 336.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 336.1 Da
• Monoisotopic Mass: 336.1 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 607.000
• 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