ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dioctanoate | C25H49O19P3

(2R)-3-[(Hydroxy{[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dioctanoate

  • Molecular FormulaC25H49O19P3
  • Average mass746.566 Da
  • Monoisotopic mass746.208069 Da
  • ChemSpider ID9832697

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2R)-3-[(Hydroxy{[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propandiyl-dioctanoat [German] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dioctanoate [ACD/IUPAC Name]
Dioctanoate de (2R)-3-[(hydroxy{[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyle [French] [ACD/IUPAC Name]
Octanoic acid, (1R)-2-[[hydroxy[[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxooctyl)oxy]methyl]ethyl ester [ACD/Index Name]
1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)

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

Density: 1.5±0.1 g/cm3
Boiling Point: 906.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.6±6.0 kJ/mol
Flash Point: 501.9±37.1 °C
Index of Refraction: 1.539
Molar Refractivity: 158.8±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: 3.46
ACD/LogD (pH 5.5): -4.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 70.6±5.0 dyne/cm
Molar Volume: 507.3±5.0 cm3

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