Coco glucoside , CAS No.85618-22-0

CAS: 85618-22-0 Cat. No.: C1302414 분자식: C₁₈H₃₆O₆ 분자량: 348.5

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Specifications

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이름과 식별자

• 정식 스마일: CCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
• IUPAC Name: 2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: PYIDGJJWBIBVIA-UHFFFAOYSA-N
• INCHI: 1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3
• 분자량: 348.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Fatty Acyls
      • Subclass Fatty acyl glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty acyl glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acyl glycosides of mono- and disaccharides
• Alternative Parents: Hexoses Alkyl glycosides O-glycosyl compounds Oxanes Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Monosaccharide - Oxane - Secondary alcohol - Acetal - Organoheterocyclic compound - Oxacycle - Polyol - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Aliphatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
• 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

화학 및 물리적 특성

• 분자량: 348.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 348.251 Da
• Monoisotopic Mass: 348.251 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1