5-(3-Hydroxybenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione , CAS No.15795-58-1

CAS: 15795-58-1 Cat. No.: H1345779 Peso molecular: 248.23

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1(OC(=O)C(=CC2=CC(=CC=C2)O)C(=O)O1)C
• IUPAC Name: 5-[(3-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• InChIKey: LCLVJNFWTMYFRL-UHFFFAOYSA-N
• INCHI: 1S/C13H12O5/c1-13(2)17-11(15)10(12(16)18-13)7-8-4-3-5-9(14)6-8/h3-7,14H,1-2H3
• Peso molecular: 248.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: Ketals 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Benzene and substituted derivatives 1,3-dioxanes Enoate esters Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Ketal - Meta-dioxane - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• 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

Propiedades químicas y físicas

• Peso molecular: 248.230 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 248.068 Da
• Monoisotopic Mass: 248.068 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 374.000
• 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