ChemSpider 2D Image | oscr#28 | C22H42O6

oscr#28

  • Molecular FormulaC22H42O6
  • Average mass402.565 Da
  • Monoisotopic mass402.298126 Da
  • ChemSpider ID31150718

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1355682-29-9 [RN]
16-[(3,6-Dideoxy-α-L-arabino-hexopyranosyl)oxy]hexadecanoic acid [ACD/IUPAC Name]
16-[(3,6-Didesoxy-α-L-arabino-hexopyranosyl)oxy]hexadecansäure [German] [ACD/IUPAC Name]
Acide 16-[(3,6-didésoxy-α-L-arabino-hexopyranosyl)oxy]hexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 16-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]- [ACD/Index Name]
oscr#28
16-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-hexadecanoic acid
16-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-hexadecanoic acid
  • Miscellaneous

    • Chemical Class:

      An <locant>omega</locant>-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 16-hydroxyhexadecanoic acid (also known as juniperic acid) with ascarylopyrano se (the <stereo>alpha</stereo> anomer). It is a metabolite of the nematode <ital>Caenorhabditis elegans</ital>. ChEBI CHEBI:79150
      An omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 16-hydroxyhexadecanoic acid (also known as juniperic acid) with ascarylopyrano; se (the alpha a nomer). It is a metabolite of the nematode Caenorhabditis elegans. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79150
      An omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 16-hydroxyhexadecanoic acid (also known as juniperic acid) with ascarylopyranose (the alpha ano mer). It is a metabolite of the nematode Caenorhabditis elegans. ChEBI CHEBI:79150

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 570.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.2±6.0 kJ/mol
Flash Point: 187.2±23.6 °C
Index of Refraction: 1.499
Molar Refractivity: 110.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 351.56
ACD/KOC (pH 5.5): 1373.28
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 5.64
ACD/KOC (pH 7.4): 22.03
Polar Surface Area: 96 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 374.7±5.0 cm3

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