1,7,7-Trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)-oxomethyl]-2-bicyclo[2.2.1]heptanone , CAS No.375348-11-1

CAS: 375348-11-1 Cat. No.: T1317719 Peso molecular: 311.4 Número EC: 120-996-1

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1CC2=CC=CC=C2N1C(=O)C34CCC(C3(C)C)(C(=O)C4)C
• IUPAC Name: 1,7,7-trimethyl-4-(2-methyl-2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]heptan-2-one
• InChIKey: UCCZEJKEPKONPP-UHFFFAOYSA-N
• INCHI: 1S/C20H25NO2/c1-13-11-14-7-5-6-8-15(14)21(13)17(23)20-10-9-19(4,16(22)12-20)18(20,2)3/h5-8,13H,9-12H2,1-4H3
• Peso molecular: 311.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Aromatic monoterpenoids Indoles and derivatives Benzenoids Tertiary carboxylic acid amides Ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic monoterpenoid - Bornane monoterpenoid - Indole or derivatives - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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: 311.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 311.189 Da
• Monoisotopic Mass: 311.189 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 568.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1