ChemSpider 2D Image | (2R)-2,3-Bis(butyryloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate | C17H30O13P

(2R)-2,3-Bis(butyryloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate

  • Molecular FormulaC17H30O13P
  • Average mass473.387 Da
  • Monoisotopic mass473.142944 Da
  • ChemSpider ID34448553

  • Charge - Charge

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R)-2,3-Bis(butyryloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate [ACD/IUPAC Name]
(2R)-2,3-Bis(butyryloxy)propyl-(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexylphosphat [German] [ACD/IUPAC Name]
Butanoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[(1-oxobutoxy)methyl]ethyl ester, ion(1-) [ACD/Index Name]
Phosphate de (2R)-2,3-bis(butyryloxy)propyle et de (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyle [French] [ACD/IUPAC Name]
1,2-dibutanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol)(1-)
1,2-dibutyryl-sn-glycero-3-phospho-(1D-myo-inositol)
1,2-dibutyryl-sn-glycero-3-phospho-(1-D-myo-inositol)
1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)(1-)
  • Miscellaneous

    • Chemical Class:

      A 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dibutyryl-sn-glycero-3-phospho-1D-myo-ino; sitol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. ChEBI CHEBI:82606
      A 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dibutyryl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. ChEBI CHEBI:82606

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

Density:
Boiling Point: 634.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.4±6.0 kJ/mol
Flash Point: 337.2±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -4.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 222 Å2
Polarizability:
Surface Tension:
Molar Volume:

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