Biofor 389 , CAS No.127245-22-1

CAS: 127245-22-1 Cat. No.: B1292994 Summenformel: C₂₀H₂₉NO₃ Molekulargewicht: 331.4

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Namen und Kennungen

Kanonisches Lächeln

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C/2\CCON(C2=O)C

IUPAC Name

(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one

InChIKey

BWRYNNCGEDOTRW-GXDHUFHOSA-N

INCHI

1S/C20H29NO3/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-24-21(7)18(14)23/h10-12,22H,8-9H2,1-7H3/b14-10+

Molekulargewicht

331.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenols 1,2-oxazinanes Oxacyclic compounds Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Phenol - Oxazinane - 1,2-oxazinane - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 331.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 331.215 Da
• Monoisotopic Mass: 331.215 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 474.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1