ChemSpider 2D Image | mbas#10 | C20H34O7

mbas#10

  • Molecular FormulaC20H34O7
  • Average mass386.480 Da
  • Monoisotopic mass386.230438 Da
  • ChemSpider ID31150697

  • 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

(8R)-8-({3,6-Dideoxy-4-O-[(2E)-2-methyl-2-butenoyl]-α-L-arabino-hexopyranosyl}oxy)nonanoic acid [ACD/IUPAC Name]
(8R)-8-({3,6-Didesoxy-4-O-[(2E)-2-methyl-2-butenoyl]-α-L-arabino-hexopyranosyl}oxy)nonansäure [German] [ACD/IUPAC Name]
1355683-69-0 [RN]
Acide (8R)-8-({3,6-didésoxy-4-O-[(2E)-2-méthyl-2-butenoyl]-α-L-arabino-hexopyranosyl}oxy)nonanoïque [French] [ACD/IUPAC Name]
mbas#10
Nonanoic acid, 8-[[3,6-dideoxy-4-O-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-α-L-arabino-hexopyranosyl]oxy]-, (8R)- [ACD/Index Name]
(8R)-8-({3,6-dideoxy-4-O-[(2E)-2-methylbut-2-enoyl]-α-L-arabino-hexopyranosyl}oxy)nonanoic acid
8R-(3'R-hydroxy-5'R-O-((E)-2-methyl-2-butenoyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonanoic acid
  • Miscellaneous

    • Chemical Class:

      A 4-<element>O</element>-[(<stereo>E</stereo>)-2-methyl-2-butenoyl]ascaroside derived from (8<stereo>R</stereo>)-8-hydroxynonanoic acid. It is a metabolite of the nematode <ital>Caenorhabditis elegans </ital>. ChEBI CHEBI:79129
      A 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. ChEBI CHEBI:79129
      A 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans; . ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79129

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.9±6.0 kJ/mol
Flash Point: 178.2±23.6 °C
Index of Refraction: 1.501
Molar Refractivity: 100.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 39.60
ACD/KOC (pH 5.5): 286.82
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.60
Polar Surface Area: 102 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 341.8±5.0 cm3

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