Dimethyl 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate , CAS No.288154-70-1

CAS: 288154-70-1 Cat. No.: D1354072 PubChem CID: 720688

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C2=CC3=C(C=C2O1)C(=C(O3)C)C(=O)OC)C(=O)OC
• IUPAC Name: dimethyl 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate
• InChIKey: BBHYQYNYQCHBGP-UHFFFAOYSA-N
• INCHI: 1S/C16H14O6/c1-7-13(15(17)19-3)9-5-12-10(6-11(9)21-7)14(8(2)22-12)16(18)20-4/h5-6H,1-4H3
• Isomeric SMILES: CC1=C(C2=CC3=C(C=C2O1)C(=C(O3)C)C(=O)OC)C(=O)OC
• PubChem CID: 720688

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzodifurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodifurans
• Alternative Parents: Furoic acid esters Furan-3-carboxylic acid esters Dicarboxylic acids and derivatives Benzenoids Methyl esters Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodifuran - Furoic acid ester - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Dicarboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Furan - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodifurans. These are organic heterocyclic compounds containing a to furan rings fused to a central benzene ring. They can be grouped in angular and linear benzodifurans.
• 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: 302.280 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 302.079 Da
• Monoisotopic Mass: 302.079 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 422.000
• 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