ChemSpider 2D Image | 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside | C33H38O20

5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-2-O-β-D-glucopyranosyl-β-D-glucopyranoside

  • Molecular FormulaC33H38O20
  • Average mass754.643 Da
  • Monoisotopic mass754.195618 Da
  • ChemSpider ID112747300
  • defined stereocentres - 10 of 11 defined stereocentres


More details:






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

5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-2-O-β-D-glucopyranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl-6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-2-O-β-D-glucopyranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-(4-Carboxy-3-hydroxy-3-méthylbutanoyl)-2-O-β-D-glucopyranosyl-β-D-glucopyranoside de 5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-β-D-glucopyranosyl-, 6-(4-carboxy-3-hydroxy-3-methylbutanoate) [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1124.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 173.5±3.0 kJ/mol
Flash Point: 353.4±27.8 °C
Index of Refraction: 1.723
Molar Refractivity: 169.5±0.4 cm3
#H bond acceptors: 20
#H bond donors: 11
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -2.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 329 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 116.3±5.0 dyne/cm
Molar Volume: 427.6±5.0 cm3

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