ChemSpider 2D Image | 7-[(6-Deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-threo-hexopyranosyl}-alpha-L-erythro-hexopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-erythro-hexopy ranoside | C42H46O23

7-[(6-Deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-β-D-threo-hexopyranosyl}-α-L-erythro-hexopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl β-D-erythro-hexopy ranoside

  • Molecular FormulaC42H46O23
  • Average mass918.801 Da
  • Monoisotopic mass918.242981 Da
  • ChemSpider ID24844573

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 15 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 7-[[6-deoxy-2-O-[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-threo-hexopyranosyl]-α-L-erythro-hexopyranosyl]oxy]-3-(β-D-erythro-hexopyranosyloxy)-5-hydr oxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
7-[(6-Deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-β-D-threo-hexopyranosyl}-α-L-erythro-hexopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl β-D-erythro-hexopy ranoside [ACD/IUPAC Name]
7-[(6-Desoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-β-D-threo-hexopyranosyl}-α-L-erythro-hexopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl-β-D-erythro-hexop yranosid [German] [ACD/IUPAC Name]
β-D-érythro-Hexopyranoside de 7-[(6-désoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]-β-D-thréo-hexopyranosyl}-α-L-érythro-hexopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphényl)-4-oxo-4H- chromén-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1240.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 193.7±3.0 kJ/mol
Flash Point: 371.5±27.8 °C
Index of Refraction: 1.755
Molar Refractivity: 212.3±0.4 cm3
#H bond acceptors: 23
#H bond donors: 13
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 2.78
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.86
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 371 Å2
Polarizability: 84.1±0.5 10-24cm3
Surface Tension: 119.8±5.0 dyne/cm
Molar Volume: 518.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement