ChemSpider 2D Image | oscr#1 | C13H24O6

oscr#1

  • Molecular FormulaC13H24O6
  • Average mass276.326 Da
  • Monoisotopic mass276.157288 Da
  • ChemSpider ID31150698

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1355681-97-8 [RN]
7-[(3,6-Dideoxy-α-L-arabino-hexopyranosyl)oxy]heptanoic acid [ACD/IUPAC Name]
7-[(3,6-Didesoxy-α-L-arabino-hexopyranosyl)oxy]heptansäure [German] [ACD/IUPAC Name]
Acide 7-[(3,6-didésoxy-α-L-arabino-hexopyranosyl)oxy]heptanoïque [French] [ACD/IUPAC Name]
Heptanoic acid, 7-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]- [ACD/Index Name]
oscr#1
7-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-heptanoic acid
7-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heptanoic acid
  • Miscellaneous

    • Chemical Class:

      An <locant>omega</locant>-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 7-hydroxyheptanoic acid with ascarylopyranose (the <stereo>alpha</stereo> anom er). It is a metabolite of the nematode <ital>Caenorhabditis elegans</ital>. ChEBI CHEBI:79130
      An omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 7-hydroxyheptanoic acid with ascarylopyranose (the alpha anom; er). It is a metabolite of the nematode Caenorhabditis elegans. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79130
      An omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 7-hydroxyheptanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the ne matode Caenorhabditis elegans. ChEBI CHEBI:79130

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

Density: 1.2±0.1 g/cm3
Boiling Point: 486.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.7±6.0 kJ/mol
Flash Point: 180.9±22.2 °C
Index of Refraction: 1.509
Molar Refractivity: 68.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.47
ACD/LogD (pH 7.4): -2.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 228.9±5.0 cm3

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