ChemSpider 2D Image | ascr#7 | C13H22O6

ascr#7

  • Molecular FormulaC13H22O6
  • Average mass274.310 Da
  • Monoisotopic mass274.141632 Da
  • ChemSpider ID31150600
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2E,6R)-6-[(3,6-Dideoxy-α-L-arabino-hexopyranosyl)oxy]-2-heptenoic acid [ACD/IUPAC Name]
(2E,6R)-6-[(3,6-Didesoxy-α-L-arabino-hexopyranosyl)oxy]-2-heptensäure [German] [ACD/IUPAC Name]
2-Heptenoic acid, 6-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]-, (2E,6R)- [ACD/Index Name]
Acide (2E,6R)-6-[(3,6-didésoxy-α-L-arabino-hexopyranosyl)oxy]-2-hepténoïque [French] [ACD/IUPAC Name]
ascr#7
(2E,6R)-6-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]hept-2-enoic acid
1139837-37-8 [RN]
6R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-heptenoic acid
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78830
  • Miscellaneous
    • Chemical Class:

      An (<locant>omega</locant><minus/>1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2<stereo>E</stereo>,6<stereo>R</stereo>)-6-hydroxyhept-2-enoic aci d with ascarylopyranose (the <stereo>alpha</stereo> anomer). A metabolite of the nematode <ital>Caenorhabditis elegans</ital>, it is weakly dauer inducing and a weak male-attractant. ChEBI CHEBI:78830
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic aci; d with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is weakly dauer inducing and a weak male-attractant. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78830

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 497.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 186.6±22.2 °C
Index of Refraction: 1.524
Molar Refractivity: 68.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.32
ACD/LogD (pH 7.4): -2.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 222.8±5.0 cm3

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