ChemSpider 2D Image | 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTANOATE | C17H32O16P2

2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTANOATE

  • Molecular FormulaC17H32O16P2
  • Average mass554.374 Da
  • Monoisotopic mass554.116577 Da
  • ChemSpider ID393479
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2S)-3-[(Hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propandiyl-dibutanoat [German] [ACD/IUPAC Name]
(2S)-3-[(Hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dibutanoate [ACD/IUPAC Name]
2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTANOATE
Butanoic acid, (1S)-2-[[hydroxy[[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[(1-oxobutoxy)methyl]ethyl ester [ACD/Index Name]
Dibutanoate de (2S)-3-[(hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyle [French] [ACD/IUPAC Name]
D-MYO-PHOSPHATIDYLINOSITOL 3-PHOSPHATED (+)-SN-1,2-DI-O-BUTANOYLGLYCERYL,3-O-PHOSPHO
PiB

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 770.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 127.9±6.0 kJ/mol
Flash Point: 419.9±35.7 °C
Index of Refraction: 1.550
Molar Refractivity: 111.7±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -6.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 276 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 77.8±5.0 dyne/cm
Molar Volume: 350.5±5.0 cm3

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