ChemSpider 2D Image | (2R)-1-[(1R)-1-Hydroxybutoxy]-3-{[(S)-hydroxy{[(1R,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-2-propanyl butyrate | C17H35O19P3

(2R)-1-[(1R)-1-Hydroxybutoxy]-3-{[(S)-hydroxy{[(1R,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-2-propanyl butyrate

  • Molecular FormulaC17H35O19P3
  • Average mass636.370 Da
  • Monoisotopic mass636.098511 Da
  • ChemSpider ID26354059

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R)-1-[(1R)-1-Hydroxybutoxy]-3-{[(S)-hydroxy{[(1R,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-2-propanyl butyrate [ACD/IUPAC Name]
(2R)-1-[(1R)-1-Hydroxybutoxy]-3-{[(S)-hydroxy{[(1R,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-2-propanylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (1R)-2-[(1R)-1-hydroxybutoxy]-1-[[[(S)-hydroxy[[(1α,2α,3β,4α,5β,6β)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]methyl]ethyl ester [ACD/Index Name]
Butyrate de (2R)-1-[(1R)-1-hydroxybutoxy]-3-{[(S)-hydroxy{[(1R,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-2-propanyle [French] [ACD/IUPAC Name]
(2R)-1-{[(1R)-1-Hydroxybutyl]oxy}-3-{[(S)-hydroxy{[(1R,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-2-propanyl butyrate [ACD/IUPAC Name]
(2R)-1-{[(1R)-1-Hydroxybutyl]oxy}-3-{[(S)-hydroxy{[(1R,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-2-propanylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (1R)-2-[[(1R)-1-hydroxybutyl]oxy]-1-[[[(S)-hydroxy[[(1α,2α,3β,4α,5β,6β)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]methyl]ethyl ester [ACD/Index Name]
Butyrate de (2R)-1-{[(1R)-1-hydroxybutyl]oxy}-3-{[(S)-hydroxy{[(1R,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-2-propanyle [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 884.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.1±6.0 kJ/mol
Flash Point: 488.8±37.1 °C
Index of Refraction: 1.561
Molar Refractivity: 123.1±0.4 cm3
#H bond acceptors: 19
#H bond donors: 9
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -6.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 335 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 86.7±5.0 dyne/cm
Molar Volume: 380.0±5.0 cm3

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