Diethyl 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate , CAS No.79988-76-4

CAS: 79988-76-4 Cat. No.: D1023179 Molecular Weight: 378.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1C(C(C(CC1=O)(C)O)C(=O)OCC)C2=CC=C(C=C2)OC
• IUPAC Name: diethyl 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
• InChIKey: OYIOCGPIKHIYRT-UHFFFAOYSA-N
• INCHI: 1S/C20H26O7/c1-5-26-18(22)16-14(21)11-20(3,24)17(19(23)27-6-2)15(16)12-7-9-13(25-4)10-8-12/h7-10,15-17,24H,5-6,11H2,1-4H3
• Molecular Weight: 378.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Tertiary alcohols Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Ether - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 378.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 378.168 Da
• Monoisotopic Mass: 378.168 Da
• Topological Polar Surface Area: 99.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 553.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1