ChemSpider 2D Image | 1,3,6-Trigalloyl glucose | C27H24O18

1,3,6-Trigalloyl glucose

  • Molecular FormulaC27H24O18
  • Average mass636.469 Da
  • Monoisotopic mass636.096252 Da
  • ChemSpider ID398744
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1,3,6-Trigalloyl glucose [Wiki]
1,3,6-tris(3,4,5-trihydroxybenzoate)β-D-glucopyranose
1,3,6-Tris-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose [ACD/IUPAC Name]
1,3,6-Tris-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose [German] [ACD/IUPAC Name]
1,3,6-Tris-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose [French] [ACD/IUPAC Name]
18483-17-5 [RN]
Gallotannin
β-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate) [ACD/Index Name]
(2S,3R,4S,5R,6R)-3,5-Dihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2,4-diyl bis(3,4,5-trihydroxybenzoate)
.Tannin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O8718334XJ [DBID]
AIDS002286 [DBID]
AIDS-002286 [DBID]
UNII:O8718334XJ [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 1103.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 169.9±3.0 kJ/mol
Flash Point: 363.0±27.8 °C
Index of Refraction: 1.823
Molar Refractivity: 139.8±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.74
ACD/KOC (pH 5.5): 325.42
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.54
ACD/KOC (pH 7.4): 308.22
Polar Surface Area: 311 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 160.4±5.0 dyne/cm
Molar Volume: 320.4±5.0 cm3

Click to predict properties on the Chemicalize site





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