Diethyl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate , CAS No.17572-39-3

CAS: 17572-39-3 Cat. No.: D1073150 Molecular Weight: 348.4 PubChem CID: 98466

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=CC=C2
• IUPAC Name: diethyl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
• InChIKey: VDLSNXQRYWSHGB-UHFFFAOYSA-N
• INCHI: 1S/C19H24O6/c1-4-24-17(21)15-13(20)11-19(3,23)16(18(22)25-5-2)14(15)12-9-7-6-8-10-12/h6-10,14-16,23H,4-5,11H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1C(C(C(CC1=O)(C)O)C(=O)OCC)C2=CC=CC=C2
• PubChem CID: 98466
• Molecular Weight: 348.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: 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: Monocyclic benzene moiety - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Cyclic alcohol - Tertiary alcohol - Carboxylic acid ester - Ketone - Cyclic ketone - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 348.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 348.157 Da
• Monoisotopic Mass: 348.157 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 510.000
• 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