ChemSpider 2D Image | 4-({2-O-[(2S,3R,4S)-3,4-Dihydroxy-4-{[(4-hydroxy-3-methoxybenzoyl)oxy]methyl}tetrahydro-2-furanyl]-beta-D-glucopyranosyl}oxy)-3-methoxybenzoic acid | C27H32O16

4-({2-O-[(2S,3R,4S)-3,4-Dihydroxy-4-{[(4-hydroxy-3-methoxybenzoyl)oxy]methyl}tetrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)-3-methoxybenzoic acid

  • Molecular FormulaC27H32O16
  • Average mass612.533 Da
  • Monoisotopic mass612.169006 Da
  • ChemSpider ID22943412

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

4-({2-O-[(2S,3R,4S)-3,4-Dihydroxy-4-{[(4-hydroxy-3-methoxybenzoyl)oxy]methyl}tetrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)-3-methoxybenzoesäure [German] [ACD/IUPAC Name]
4-({2-O-[(2S,3R,4S)-3,4-Dihydroxy-4-{[(4-hydroxy-3-methoxybenzoyl)oxy]methyl}tetrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)-3-methoxybenzoic acid [ACD/IUPAC Name]
Acide 4-({2-O-[(2S,3R,4S)-3,4-dihydroxy-4-{[(4-hydroxy-3-méthoxybenzoyl)oxy]méthyl}tétrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)-3-méthoxybenzoïque [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 4-carboxy-2-methoxyphenyl 2-O-[(2S,3R,4S)-tetrahydro-3,4-dihydroxy-4-[[(4-hydroxy-3-methoxybenzoyl)oxy]methyl]-2-furanyl]- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 882.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.4±3.0 kJ/mol
Flash Point: 289.8±27.8 °C
Index of Refraction: 1.666
Molar Refractivity: 139.8±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 2.58
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.65
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 240 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 92.6±5.0 dyne/cm
Molar Volume: 376.0±5.0 cm3

Click to predict properties on the Chemicalize site


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