ChemSpider 2D Image | 1,7-Bis(4-hydroxyphenyl)-5-oxo-3-heptanyl 6-O-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-beta-D-glucopyranoside | C36H42O12

1,7-Bis(4-hydroxyphenyl)-5-oxo-3-heptanyl 6-O-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-β-D-glucopyranoside

  • Molecular FormulaC36H42O12
  • Average mass666.711 Da
  • Monoisotopic mass666.267639 Da
  • ChemSpider ID22936693

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

1,7-Bis(4-hydroxyphenyl)-5-oxo-3-heptanyl 6-O-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-β-D-glucopyranoside [ACD/IUPAC Name]
1,7-Bis(4-hydroxyphenyl)-5-oxo-3-heptanyl-6-O-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
3-Heptanone, 5-[[6-O-[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-1,7-bis(4-hydroxyphenyl)- [ACD/Index Name]
6-O-[(2E)-3-(3,4-Diméthoxyphényl)-2-propenoyl]-β-D-glucopyranoside de 1,7-bis(4-hydroxyphényl)-5-oxo-3-heptanyle [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: 905.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.8±3.0 kJ/mol
Flash Point: 282.5±27.8 °C
Index of Refraction: 1.633
Molar Refractivity: 173.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 4
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.54
ACD/KOC (pH 5.5): 1112.66
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 125.92
ACD/KOC (pH 7.4): 1107.27
Polar Surface Area: 181 Å2
Polarizability: 68.9±0.5 10-24cm3
Surface Tension: 70.0±5.0 dyne/cm
Molar Volume: 487.0±5.0 cm3

Click to predict properties on the Chemicalize site


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