ChemSpider 2D Image | [7,8-Dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl beta-D-glucopyranosiduronic acid | C27H34O14

[7,8-Dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC27H34O14
  • Average mass582.550 Da
  • Monoisotopic mass582.194885 Da
  • ChemSpider ID22943509

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

[7,8-Dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
[7,8-Dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalinyl]methyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de [7,8-dihydroxy-1-(4-hydroxy-3,5-diméthoxyphényl)-3-(hydroxyméthyl)-6-méthoxy-1,2,3,4-tétrahydro-2-naphtalényl]méthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, [1,2,3,4-tetrahydro-7,8-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-2-naphthalenyl]methyl [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: 817.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.5±3.0 kJ/mol
Flash Point: 268.5±27.8 °C
Index of Refraction: 1.682
Molar Refractivity: 137.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -1.93
ACD/LogD (pH 5.5): -4.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 225 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 94.7±5.0 dyne/cm
Molar Volume: 363.4±5.0 cm3

Click to predict properties on the Chemicalize site


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