5-(4-Methoxybenzyl)-2,2-dimethyl-1,3-dioxane-4,6-dione , CAS No.61958-46-1

CAS: 61958-46-1 Cat. No.: M1336900 PubChem CID: 665538

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(OC(=O)C(C(=O)O1)CC2=CC=C(C=C2)OC)C
• IUPAC Name: 5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• InChIKey: QVRJFMPDKSMYSN-UHFFFAOYSA-N
• INCHI: 1S/C14H16O5/c1-14(2)18-12(15)11(13(16)19-14)8-9-4-6-10(17-3)7-5-9/h4-7,11H,8H2,1-3H3
• Isomeric SMILES: CC1(OC(=O)C(C(=O)O1)CC2=CC=C(C=C2)OC)C
• Alternate CAS: 61958-46-1
• PubChem CID: 665538

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 Ketals Alkyl aryl ethers Dicarboxylic acids and derivatives 1,3-dioxanes 1,3-dicarbonyl compounds Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Ketal - Alkyl aryl ether - Meta-dioxane - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Carboxylic acid ester - Lactone - Ether - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Acetal - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteromonocyclic 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: 264.270 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 264.1 Da
• Monoisotopic Mass: 264.1 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 335.000
• 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