ChemSpider 2D Image | (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(1S)-1-hydroxybutoxy]propyl butyrate | C17H36O22P4

(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(1S)-1-hydroxybutoxy]propyl butyrate

  • Molecular FormulaC17H36O22P4
  • Average mass716.350 Da
  • Monoisotopic mass716.064880 Da
  • ChemSpider ID26353997

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(1S)-1-hydroxybutoxy]propyl butyrate [ACD/IUPAC Name]
(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(1S)-1-hydroxybutoxy]propylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (2R)-3-[[(R)-[[(1α,2α,3α,4β,5α,6β)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy]hydroxyphosphinyl]oxy]-2-[(1S)-1-hydroxybutoxy]propyl ester [ACD/Index Name]
Butyrate de (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(1S)-1-hydroxybutoxy]propyle [French] [ACD/IUPAC Name]
(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-{[(1S)-1-hydroxybutyl]oxy}propyl butyrate [ACD/IUPAC Name]
(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-{[(1S)-1-hydroxybutyl]oxy}propylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (2R)-3-[[(R)-[[(1α,2α,3α,4β,5α,6β)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy]hydroxyphosphinyl]oxy]-2-[[(1S)-1-hydroxybutyl]oxy]propyl ester [ACD/Index Name]
Butyrate de (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-{[(1S)-1-hydroxybutyl]oxy}propyle [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 970.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.3±6.0 kJ/mol
Flash Point: 540.8±37.1 °C
Index of Refraction: 1.566
Molar Refractivity: 133.2±0.4 cm3
#H bond acceptors: 22
#H bond donors: 10
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -1.82
ACD/LogD (pH 5.5): -8.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 392 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 93.0±5.0 dyne/cm
Molar Volume: 408.4±5.0 cm3

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