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

(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-4-yl 3,4,5-trihydroxybenzoate
(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)
1,3,6-Trigalloyl glucose [Wiki]
1,3,6-Trigalloylglucose
1,3,6-Tri-O-galloylglucose
1,3,6-Tri-O-galloyl-β-D-glucose
1,3,6-tri-o-galloyl-β-d-glucopyranose
1,3,6-tri-O-galloyl-β-D-glucose
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]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

76215 [DBID]
O8718334XJ [DBID]
AIDS002286 [DBID]
AIDS-002286 [DBID]
UNII:O8718334XJ [DBID]

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

    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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