ChemSpider 2D Image | 3-[5'-(3-Butoxy-3-oxopropyl)-6-(beta-D-glucopyranosyloxy)-2'-hydroxy-3',5-dimethoxy-3-biphenylyl]propanoic acid | C30H40O13

3-[5'-(3-Butoxy-3-oxopropyl)-6-(β-D-glucopyranosyloxy)-2'-hydroxy-3',5-dimethoxy-3-biphenylyl]propanoic acid

  • Molecular FormulaC30H40O13
  • Average mass608.631 Da
  • Monoisotopic mass608.246887 Da
  • ChemSpider ID9596983

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[1,1'-Biphenyl]-3,3'-dipropanoic acid, 6-(β-D-glucopyranosyloxy)-6'-hydroxy-5,5'-dimethoxy-, 3'-butyl ester [ACD/Index Name]
3-[5'-(3-Butoxy-3-oxopropyl)-6-(β-D-glucopyranosyloxy)-2'-hydroxy-3',5-dimethoxy-3-biphenylyl]propanoic acid [ACD/IUPAC Name]
3-[5'-(3-Butoxy-3-oxopropyl)-6-(β-D-glucopyranosyloxy)-2'-hydroxy-3',5-dimethoxy-3-biphenylyl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[5'-(3-butoxy-3-oxopropyl)-6-(β-D-glucopyranosyloxy)-2'-hydroxy-3',5-diméthoxy-3-biphénylyl]propanoïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 757.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.8±3.0 kJ/mol
Flash Point: 239.6±26.4 °C
Index of Refraction: 1.589
Molar Refractivity: 152.0±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 0.34
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.09
ACD/LogD (pH 7.4): -1.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 451.0±3.0 cm3

Click to predict properties on the Chemicalize site


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