Antidesmone - ≥98% , CAS No.222629-77-8

CAS: 222629-77-8 Cat. No.: A1007485 PubChem CID: 6426678

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: CCCCCCCCC1CCC(=O)C2=C1C(=O)C(=C(N2)C)OC
• IUPAC Name: (5S)-3-methoxy-2-methyl-5-octyl-1,5,6,7-tetrahydroquinoline-4,8-dione
• InChIKey: SJWGGIJOUKBIPF-AWEZNQCLSA-N
• INCHI: 1S/C19H29NO3/c1-4-5-6-7-8-9-10-14-11-12-15(21)17-16(14)18(22)19(23-3)13(2)20-17/h14H,4-12H2,1-3H3,(H,20,22)/t14-/m0/s1
• 異性体SMILES: CCCCCCCC[C@H]1CCC(=O)C2=C1C(=O)C(=C(N2)C)OC
• PubChem CID: 6426678
• MeSH用語: antidesmone

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Methylpyridines Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl alkyl ketone - Methylpyridine - Alkyl aryl ether - Pyridine - Heteroaromatic compound - Vinylogous amide - Azacycle - Organoheterocyclic compound - Ether - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
• 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

化学的性質と物理的性質

• 分子量: 319.400 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 319.215 Da
• Monoisotopic Mass: 319.215 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 531.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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