ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-[(9Z)-9-octadecenoyl]-beta-D-glucopyranoside | C39H52O13

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-[(9Z)-9-octadecenoyl]-β-D-glucopyranoside

  • Molecular FormulaC39H52O13
  • Average mass728.822 Da
  • Monoisotopic mass728.340820 Da
  • ChemSpider ID29394527

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-[(9Z)-9-octadecenoyl]-β-D-glucopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-6-O-[(9Z)-9-octadecenoyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[6-O-[(9Z)-1-oxo-9-octadecen-1-yl]-β-D-glucopyranosyl]oxy]- [ACD/Index Name]
6-O-[(9Z)-9-Octadecenoyl]-β-D-glucopyranoside de 2-(3,4-dihydroxyphényl)-5,7-dihydroxy-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: 1.4±0.1 g/cm3
Boiling Point: 908.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.3±3.0 kJ/mol
Flash Point: 274.4±27.8 °C
Index of Refraction: 1.627
Molar Refractivity: 189.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 4
ACD/LogP: 10.10
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 228946.28
ACD/KOC (pH 5.5): 220254.41
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 6858.93
ACD/KOC (pH 7.4): 6598.53
Polar Surface Area: 213 Å2
Polarizability: 75.2±0.5 10-24cm3
Surface Tension: 72.4±5.0 dyne/cm
Molar Volume: 534.7±5.0 cm3

Click to predict properties on the Chemicalize site


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