ChemSpider 2D Image | (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}PROPANE-1,2-DIYL DIBUTANOATE | C17H33O19P3

(2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}PROPANE-1,2-DIYL DIBUTANOATE

  • Molecular FormulaC17H33O19P3
  • Average mass634.354 Da
  • Monoisotopic mass634.082886 Da
  • ChemSpider ID7822470

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}PROPANE-1,2-DIYL DIBUTANOATE
(2R)-3-{[(S)-Hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-1,2-propandiyl-dibutanoat [German] [ACD/IUPAC Name]
(2R)-3-{[(S)-Hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-1,2-propanediyl dibutanoate [ACD/IUPAC Name]
Butanoic acid, (1R)-2-[[(S)-hydroxy[[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[(1-oxobutoxy)methyl]ethyl ester [ACD/Index Name]
Dibutanoate de (2R)-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-1,2-propanediyle [French] [ACD/IUPAC Name]
PBU

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

Density: 1.7±0.1 g/cm3
Boiling Point: 878.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.1±6.0 kJ/mol
Flash Point: 485.3±37.1 °C
Index of Refraction: 1.556
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -8.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 84.7±5.0 dyne/cm
Molar Volume: 379.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement