methyl 4-(3a,6a-dimethylhexahydro-1H-1,4-methanocyclopenta[c]furan-1-carboxamido)benzoate , CAS No.473707-58-3

CAS: 473707-58-3 Cat. No.: M949218 Peso molecular: 329.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC12CCC3C1(COC2(C3)C(=O)NC4=CC=C(C=C4)C(=O)OC)C
• IUPAC Name: methyl 4-[(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carbonyl)amino]benzoate
• InChIKey: XJHZBLGTKLFSGA-UHFFFAOYSA-N
• INCHI: 1S/C19H23NO4/c1-17-11-24-19(10-13(17)8-9-18(17,19)2)16(22)20-14-6-4-12(5-7-14)15(21)23-3/h4-7,13H,8-11H2,1-3H3,(H,20,22)
• Peso molecular: 329.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Aromatic monoterpenoids Benzoic acid esters Bicyclic monoterpenoids Anilides N-arylamides Benzoyl derivatives Pyrans Oxanes Tetrahydrofurans Methyl esters Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Aromatic monoterpenoid - Benzoate ester - Bornane monoterpenoid - Monoterpenoid - Norbornane monoterpenoid - Anilide - Benzoyl - N-arylamide - Oxane - Pyran - Tetrahydrofuran - Methyl ester - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 329.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 329.163 Da
• Monoisotopic Mass: 329.163 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 570.000
• 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