ChemSpider 2D Image | 3,6-Bis-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-1-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-fructofuranosyl 2,6-di-O-acetyl-alpha-D-glucopyranoside | C45H48O21

3,6-Bis-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-1-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-fructofuranosyl 2,6-di-O-acetyl-α-D-glucopyranoside

  • Molecular FormulaC45H48O21
  • Average mass924.850 Da
  • Monoisotopic mass924.268799 Da
  • ChemSpider ID9939198

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2,6-Di-O-acétyl-α-D-glucopyranoside de 3,6-bis-O-[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]-1-O-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-β-D-fructofuranosyle [French] [ACD/IUPAC Name]
3,6-Bis-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-1-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-fructofuranosyl 2,6-di-O-acetyl-α-D-glucopyranoside [ACD/IUPAC Name]
3,6-Bis-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-1-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-β-D-fructofuranosyl-2,6-di-O-acetyl-α-D-glucopyranosid [German] [ACD/IUPAC Name]
α-D-Glucopyranoside, 3,6-bis-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-1-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-fructofuranosyl, 2,6-diacetate [ACD/Index Name]
Smiglaside E

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1061.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.9±3.0 kJ/mol
Flash Point: 311.2±27.8 °C
Index of Refraction: 1.647
Molar Refractivity: 223.9±0.4 cm3
#H bond acceptors: 21
#H bond donors: 6
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 4
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 307.16
ACD/KOC (pH 5.5): 2099.14
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 302.76
ACD/KOC (pH 7.4): 2069.06
Polar Surface Area: 299 Å2
Polarizability: 88.7±0.5 10-24cm3
Surface Tension: 79.4±5.0 dyne/cm
Molar Volume: 616.2±5.0 cm3

Click to predict properties on the Chemicalize site


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