6-aldehydo-isoophiopogonone A - ≥98% , CAS No.112500-90-0

CAS: 112500-90-0 Cat. No.: A664132 PubChem CID: 5317207

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=C(C2=C1OC=C(C2=O)CC3=CC4=C(C=C3)OCO4)O)C=O)O
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-8-methyl-4-oxochromene-6-carbaldehyde
• InChIKey: RTHZSGZAVUIROF-UHFFFAOYSA-N
• INCHI: 1S/C19H14O7/c1-9-16(21)12(6-20)18(23)15-17(22)11(7-24-19(9)15)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-7,21,23H,4,8H2,1H3
• Isómeros SMILES: CC1=C(C(=C(C2=C1OC=C(C2=O)CC3=CC4=C(C=C3)OCO4)O)C=O)O
• PubChem CID: 5317207
• Términos de entrada MeSH: 6-aldehydo-isoophiopogonone A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Homoisoflavonoids
      • Subclass Homoisoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Homoisoflavonoids
• Subclass: Homoisoflavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Homoisoflavones
• Alternative Parents: Chromones Benzodioxoles Pyranones and derivatives Aryl-aldehydes Benzenoids Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Homoisoflavone - Chromone - Benzopyran - 1-benzopyran - Benzodioxole - Pyranone - Aryl-aldehyde - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Oxacycle - Acetal - Organoheterocyclic compound - Aldehyde - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as homoisoflavones. These are homoisoflavonoids with a structure based on the chromone system. Chromone is a bicyclic compound consisting of a 1-benzopyran, which bears a ketone group at the 4-position.
• 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

Propiedades químicas y físicas

• Peso molecular: 354.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 354.074 Da
• Monoisotopic Mass: 354.074 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 603.000
• 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