ChemSpider 2D Image | (2S,3R,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl 4-(1-pyrenyl)butyl hydrogen phosphate | C26H29O9P

(2S,3R,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl 4-(1-pyrenyl)butyl hydrogen phosphate

  • Molecular FormulaC26H29O9P
  • Average mass516.477 Da
  • Monoisotopic mass516.154907 Da
  • ChemSpider ID116776
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






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

(2S,3R,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl 4-(1-pyrenyl)butyl hydrogen phosphate [ACD/IUPAC Name]
(2S,3R,5S,6S)-2,3,4,5,6-Pentahydroxycyclohexyl-4-(1-pyrenyl)butylhydrogenphosphat [German] [ACD/IUPAC Name]
Hydrogénophosphate de (2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyle et de 4-(1-pyrényl)butyle [French] [ACD/IUPAC Name]
Phosphoric acid, (2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl 4-(1-pyrenyl)butyl ester [ACD/Index Name]
139143-25-2 [RN]
4-(1-Pyreno)butylphosphorylinositol
DL-myo-Inositol, 1-(4-(1-pyrenyl)butyl hydrogen phosphate)
Pyrene-PI
rac-4-(1-Pyreno)butylphosphoryl-1-myo-inositol

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

Density: 1.5±0.1 g/cm3
Boiling Point: 738.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 400.7±35.7 °C
Index of Refraction: 1.745
Molar Refractivity: 135.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.93
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 88.3±5.0 dyne/cm
Molar Volume: 333.7±5.0 cm3

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