ChemSpider 2D Image | 3',4,4'',6'-Tetrahydroxy-5'-[(3-phenylpropanoyl)oxy]-1,1':4',1''-terphenyl-2'-yl 3-hydroxybutanoate | C31H28O9

3',4,4'',6'-Tetrahydroxy-5'-[(3-phenylpropanoyl)oxy]-1,1':4',1''-terphenyl-2'-yl 3-hydroxybutanoate

  • Molecular FormulaC31H28O9
  • Average mass544.549 Da
  • Monoisotopic mass544.173340 Da
  • ChemSpider ID24625344

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3',4,4'',6'-Tetrahydroxy-5'-[(3-phenylpropanoyl)oxy]-1,1':4',1''-terphenyl-2'-yl 3-hydroxybutanoate [ACD/IUPAC Name]
3',4,4'',6'-Tetrahydroxy-5'-[(3-phenylpropanoyl)oxy]-1,1':4',1''-terphenyl-2'-yl-3-hydroxybutanoat [German] [ACD/IUPAC Name]
3-Hydroxybutanoate de 3',4,4'',6'-tétrahydroxy-5'-[(3-phénylpropanoyl)oxy]-1,1':4',1''-terphényl-2'-yle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3',4,4'',6'-tetrahydroxy-5'-(3-hydroxy-1-oxobutoxy)[1,1':4',1''-terphenyl]-2'-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 815.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 268.4±27.8 °C
Index of Refraction: 1.654
Molar Refractivity: 145.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 260.09
ACD/KOC (pH 5.5): 1857.25
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 126.39
ACD/KOC (pH 7.4): 902.52
Polar Surface Area: 154 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 397.1±3.0 cm3

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