ChemSpider 2D Image | 3',4,4'',6'-Tetrahydroxy-5'-[(3-hydroxybutanoyl)oxy]-1,1':4',1''-terphenyl-2'-yl 3-acetoxybutanoate | C28H28O11

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

  • Molecular FormulaC28H28O11
  • Average mass540.515 Da
  • Monoisotopic mass540.163147 Da
  • ChemSpider ID24625517

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3',4,4'',6'-Tetrahydroxy-5'-[(3-hydroxybutanoyl)oxy]-1,1':4',1''-terphenyl-2'-yl 3-acetoxybutanoate [ACD/IUPAC Name]
3',4,4'',6'-Tetrahydroxy-5'-[(3-hydroxybutanoyl)oxy]-1,1':4',1''-terphenyl-2'-yl-3-acetoxybutanoat [German] [ACD/IUPAC Name]
3-Acétoxybutanoate de 3',4,4'',6'-tétrahydroxy-5'-[(3-hydroxybutanoyl)oxy]-1,1':4',1''-terphényl-2'-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-(acetyloxy)-, 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: 790.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.6±3.0 kJ/mol
Flash Point: 261.7±26.4 °C
Index of Refraction: 1.619
Molar Refractivity: 136.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.86
ACD/KOC (pH 5.5): 305.16
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 9.93
ACD/KOC (pH 7.4): 145.22
Polar Surface Area: 180 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 389.8±3.0 cm3

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