ChemSpider 2D Image | ascr#19 | C18H32O6

ascr#19

  • Molecular FormulaC18H32O6
  • Average mass344.443 Da
  • Monoisotopic mass344.219879 Da
  • ChemSpider ID31150628
  • 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,11R)-11-[(3,6-Dideoxy-α-L-arabino-hexopyranosyl)oxy]-2-dodecenoic acid [ACD/IUPAC Name]
(2E,11R)-11-[(3,6-Didesoxy-α-L-arabino-hexopyranosyl)oxy]-2-dodecensäure [German] [ACD/IUPAC Name]
1355681-55-8 [RN]
2-Dodecenoic acid, 11-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]-, (2E,11R)- [ACD/Index Name]
Acide (2E,11R)-11-[(3,6-didésoxy-α-L-arabino-hexopyranosyl)oxy]-2-dodécénoïque [French] [ACD/IUPAC Name]
ascr#19
(2E,11R)-11-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]dodec-2-enoic acid
11R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-dodecenoic acid
  • 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>,11<stereo>R</stereo>)-11-hydroxydodec-2-enoic acid with ascarylopyranose (the <stereo>alpha</stereo> anomer). It is a metabolite of the nematode <ital>Caenorhabditis elegans</ital>. ChEBI CHEBI:78957
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,11R)-11-hydroxydodec-2-enoic ; acid with ascarylopyranose (the alpha anomer). It is a m etabolite of the nematode Caenorhabditis elegans. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78957

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

Density: 1.1±0.1 g/cm3
Boiling Point: 539.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 187.7±23.6 °C
Index of Refraction: 1.513
Molar Refractivity: 91.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 4.53
ACD/KOC (pH 5.5): 61.16
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 304.0±5.0 cm3

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