methyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate , CAS No.313270-24-5

CAS: 313270-24-5 Cat. No.: M994799 Peso molecular: 327.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1(CC2=C(C(C(=C(O2)N)C(=O)OC)C3=CC=CC=C3)C(=O)C1)C
• IUPAC Name: methyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carboxylate
• InChIKey: NBNOTWAEVQQITB-UHFFFAOYSA-N
• INCHI: 1S/C19H21NO4/c1-19(2)9-12(21)15-13(10-19)24-17(20)16(18(22)23-3)14(15)11-7-5-4-6-8-11/h4-8,14H,9-10,20H2,1-3H3
• Peso molecular: 327.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Cyclohexenones
• Alternative Parents: Pyrans Benzene and substituted derivatives Vinylogous esters Vinylogous amides Methyl esters Enoate esters Ketene acetals Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cyclohexenone - Monocyclic benzene moiety - Pyran - Benzenoid - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Vinylogous amide - Carboxylic acid ester - Ketene acetal or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Aldehyde - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
• 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: 327.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 327.147 Da
• Monoisotopic Mass: 327.147 Da
• Topological Polar Surface Area: 78.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 623.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1