ChemSpider 2D Image | 1-(beta-D-Glucopyranosyloxy)-3-(octanoyloxy)-2-propanyl (9E,12E)-9,12-octadecadienoate | C35H62O10

1-(β-D-Glucopyranosyloxy)-3-(octanoyloxy)-2-propanyl (9E,12E)-9,12-octadecadienoate

  • Molecular FormulaC35H62O10
  • Average mass642.861 Da
  • Monoisotopic mass642.434326 Da
  • ChemSpider ID23282469

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(9E,12E)-9,12-Octadécadiénoate de 1-(β-D-glucopyranosyloxy)-3-(octanoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
1-(β-D-Glucopyranosyloxy)-3-(octanoyloxy)-2-propanyl (9E,12E)-9,12-octadecadienoate [ACD/IUPAC Name]
1-(β-D-Glucopyranosyloxy)-3-(octanoyloxy)-2-propanyl-(9E,12E)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
1-(β-D-glucopyranosyloxy)-3-(octanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate
9,12-Octadecadienoic acid, 2-(β-D-glucopyranosyloxy)-1-[[(1-oxooctyl)oxy]methyl]ethyl ester, (9E,12E)- [ACD/Index Name]
1-O-caprylyl-2-O-linoleoyl-3-O-(β-D-glucopyranosyl)-rac-glycerol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL374827/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 742.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.6±6.0 kJ/mol
Flash Point: 218.8±26.4 °C
Index of Refraction: 1.518
Molar Refractivity: 175.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: 8.35
ACD/LogD (pH 5.5): 7.80
ACD/BCF (pH 5.5): 497376.00
ACD/KOC (pH 5.5): 416158.59
ACD/LogD (pH 7.4): 7.80
ACD/BCF (pH 7.4): 497372.75
ACD/KOC (pH 7.4): 416155.88
Polar Surface Area: 152 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 577.6±5.0 cm3

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