ChemSpider 2D Image | (2S)-1-Hydroxy-3-(octanoyloxy)-2-propanyl (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxy-7,9,11,13,17-icosapentaenoate | C31H50O8

(2S)-1-Hydroxy-3-(octanoyloxy)-2-propanyl (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxy-7,9,11,13,17-icosapentaenoate

  • Molecular FormulaC31H50O8
  • Average mass550.724 Da
  • Monoisotopic mass550.350586 Da
  • ChemSpider ID117216406

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-1-Hydroxy-3-(octanoyloxy)-2-propanyl (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxy-7,9,11,13,17-icosapentaenoate [ACD/IUPAC Name]
(2S)-1-Hydroxy-3-(octanoyloxy)-2-propanyl-(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxy-7,9,11,13,17-icosapentaenoat [German] [ACD/IUPAC Name]
(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-Trihydroxy-7,9,11,13,17-icosapentaénoate de (2S)-1-hydroxy-3-(octanoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
7,9,11,13,17-Eicosapentaenoic acid, 5,6,15-trihydroxy-, (1S)-2-hydroxy-1-[[(1-oxooctyl)oxy]methyl]ethyl ester, (5R,6R,7Z,9Z,11E,13E,15S,17Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 697.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.7±6.0 kJ/mol
Flash Point: 213.7±25.0 °C
Index of Refraction: 1.526
Molar Refractivity: 155.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 1
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2829.53
ACD/KOC (pH 5.5): 10288.04
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2829.52
ACD/KOC (pH 7.4): 10288.01
Polar Surface Area: 134 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 506.8±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement