ChemSpider 2D Image | (2R,3R)-5,7-Dihydroxy-2-[3,4,5-trihydroxy(~2~H_2_)phenyl](6,8-~2~H_2_)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxy(~2~H_2_)benzoate | C22H12D6O11

(2R,3R)-5,7-Dihydroxy-2-[3,4,5-trihydroxy(2H2)phenyl](6,8-2H2)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxy(2H2)benzoate

  • Molecular FormulaC22H12D6O11
  • Average mass464.409 Da
  • Monoisotopic mass464.122559 Da
  • ChemSpider ID76920346

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2R,3R)-5,7-Dihydroxy-2-[3,4,5-trihydroxy(2H2)phenyl](6,8-2H2)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxy(2H2)benzoate [ACD/IUPAC Name]
(2R,3R)-5,7-Dihydroxy-2-[3,4,5-trihydroxy(2H2)phenyl](6,8-2H2)-3,4-dihydro-2H-chromen-3-yl-3,4,5-trihydroxy(2H2)benzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxy(2H2)benzoate de (2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy(2H2)phényl](6,8-2H2)-3,4-dihydro-2H-chromén-3-yle [French] [ACD/IUPAC Name]
Benzoic-2,6-d2 acid, 3,4,5-trihydroxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl-2,6-d2)-2H-1-benzopyran-3-yl-6,8-d2 ester [ACD/Index Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 909.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.7±3.0 kJ/mol
Flash Point: 320.0±27.8 °C
Index of Refraction: 1.857
Molar Refractivity: 108.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.47
ACD/KOC (pH 5.5): 235.14
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 8.96
ACD/KOC (pH 7.4): 145.65
Polar Surface Area: 197 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 149.7±5.0 dyne/cm
Molar Volume: 241.2±5.0 cm3

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