ChemSpider 2D Image | 3,4-Dihydroxy-5-[(6-O-{[4-(2-hydroxy-2-propanyl)-1-cyclohexen-1-yl]carbonyl}-beta-D-glucopyranosyl)oxy]benzoic acid | C23H30O12

3,4-Dihydroxy-5-[(6-O-{[4-(2-hydroxy-2-propanyl)-1-cyclohexen-1-yl]carbonyl}-β-D-glucopyranosyl)oxy]benzoic acid

  • Molecular FormulaC23H30O12
  • Average mass498.477 Da
  • Monoisotopic mass498.173737 Da
  • ChemSpider ID29814377

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

3,4-Dihydroxy-5-[(6-O-{[4-(2-hydroxy-2-propanyl)-1-cyclohexen-1-yl]carbonyl}-β-D-glucopyranosyl)oxy]benzoesäure [German] [ACD/IUPAC Name]
3,4-Dihydroxy-5-[(6-O-{[4-(2-hydroxy-2-propanyl)-1-cyclohexen-1-yl]carbonyl}-β-D-glucopyranosyl)oxy]benzoic acid [ACD/IUPAC Name]
Acide 3,4-dihydroxy-5-[(6-O-{[4-(2-hydroxy-2-propanyl)-1-cyclohexén-1-yl]carbonyl}-β-D-glucopyranosyl)oxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dihydroxy-5-[[6-O-[[4-(1-hydroxy-1-methylethyl)-1-cyclohexen-1-yl]carbonyl]-β-D-glucopyranosyl]oxy]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 787.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.2±3.0 kJ/mol
Flash Point: 268.0±26.4 °C
Index of Refraction: 1.642
Molar Refractivity: 117.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.86
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.44
ACD/LogD (pH 7.4): -2.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 81.3±3.0 dyne/cm
Molar Volume: 326.0±3.0 cm3

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