Dichotomitin - ≥98% , CAS No.88509-91-5

CAS: 88509-91-5 Cat. No.: D1351505 PubChem CID: 5316653

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)O)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4
• IUPAC Name: 9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
• InChIKey: PFFOGGCBLWTCPM-UHFFFAOYSA-N
• INCHI: 1S/C18H14O8/c1-22-12-4-8(3-10(19)17(12)23-2)9-6-24-11-5-13-18(26-7-25-13)16(21)14(11)15(9)20/h3-6,19,21H,7H2,1-2H3
• Isomeric SMILES: COC1=CC(=CC(=C1OC)O)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4
• Alternate CAS: 88509-91-5
• PubChem CID: 5316653
• MeSH Entry Terms: 5,3'-dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone;dichotomitin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass O-methylated isoflavonoids
        • Level5 4'-O-methylated isoflavonoids
          • Level6 3'-hydroxy,4'-methoxyisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: 4'-O-methylated isoflavonoids
• Direct Parent: 3'-hydroxy,4'-methoxyisoflavonoids
• Alternative Parents: 3'-O-methylisoflavones 4'-O-methylisoflavones Isoflavones Hydroxyisoflavonoids Chromones Methoxyphenols Dimethoxybenzenes Benzodioxoles Phenoxy compounds Anisoles 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Vinylogous acids Heteroaromatic compounds Acetals Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyisoflavone - 4p-o-methylisoflavone - 3'-hydroxy,4'-methoxyisoflavonoid - Hydroxyisoflavonoid - Isoflavone - Chromone - Benzopyran - Methoxyphenol - 1-benzopyran - O-dimethoxybenzene - Dimethoxybenzene - Benzodioxole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Pyranone - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Pyran - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous acid - Oxacycle - Acetal - Organoheterocyclic compound - Ether - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone.
• 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: 358.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 358.069 Da
• Monoisotopic Mass: 358.069 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 578.000
• 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