1,2-Diacetoxy-4,7,8-trihydroxy-3-(4-hydroxyphenyl)dibenzofuran - ≥98% , CAS No.146905-24-0

CAS: 146905-24-0 Cat. No.: D1332108 Molecular Weight: 424.4

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=C(C2=C(C(=C1C3=CC=C(C=C3)O)O)OC4=CC(=C(C=C42)O)O)OC(=O)C
• IUPAC Name: [1-acetyloxy-4,7,8-trihydroxy-3-(4-hydroxyphenyl)dibenzofuran-2-yl] acetate
• InChIKey: YJCDGKMVAYETOP-UHFFFAOYSA-N
• INCHI: 1S/C22H16O9/c1-9(23)29-21-17(11-3-5-12(25)6-4-11)19(28)20-18(22(21)30-10(2)24)13-7-14(26)15(27)8-16(13)31-20/h3-8,25-28H,1-2H3
• Molecular Weight: 424.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Phenylbenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Phenylbenzofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzofurans
• Alternative Parents: Dibenzofurans 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Benzene and substituted derivatives Heteroaromatic compounds Furans Carboxylic acid esters Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzofuran - Dibenzofuran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Furan - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Polyol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.
• 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

Chemical and Physical Properties

• Molecular Weight: 424.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 424.079 Da
• Monoisotopic Mass: 424.079 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 676.000
• 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