ChemSpider 2D Image | (1R,3R,4R,5R)-4-({(2E)-3-[4-(beta-L-Glucopyranosyloxy)-3-hydroxyphenyl]-2-propenoyl}oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid | C22H28O14

(1R,3R,4R,5R)-4-({(2E)-3-[4-(β-L-Glucopyranosyloxy)-3-hydroxyphenyl]-2-propenoyl}oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid

  • Molecular FormulaC22H28O14
  • Average mass516.449 Da
  • Monoisotopic mass516.147888 Da
  • ChemSpider ID44210998

  • 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

(1R,3R,4R,5R)-4-({(2E)-3-[4-(β-L-Glucopyranosyloxy)-3-hydroxyphenyl]-2-propenoyl}oxy)-1,3,5-trihydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,3R,4R,5R)-4-({(2E)-3-[4-(β-L-Glucopyranosyloxy)-3-hydroxyphenyl]-2-propenoyl}oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,3R,4R,5R)-4-({(2E)-3-[4-(β-L-glucopyranosyloxy)-3-hydroxyphényl]-2-propenoyl}oxy)-1,3,5-trihydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[(2E)-3-[4-(β-L-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxy-, (1α,3α,4β,5β)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 901.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.3±3.0 kJ/mol
Flash Point: 308.2±27.8 °C
Index of Refraction: 1.700
Molar Refractivity: 115.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -3.67
ACD/LogD (pH 5.5): -4.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 244 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 112.1±5.0 dyne/cm
Molar Volume: 299.4±5.0 cm3

Click to predict properties on the Chemicalize site


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