ChemSpider 2D Image | (1R,4aR,7aR)-7-({[(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoyl]oxy}methyl)-1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid | C27H32O13

(1R,4aR,7aR)-7-({[(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoyl]oxy}methyl)-1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

  • Molecular FormulaC27H32O13
  • Average mass564.535 Da
  • Monoisotopic mass564.184265 Da
  • ChemSpider ID8802133

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,4aR,7aR)-7-({[(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoyl]oxy}methyl)-1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonsäure [German] [ACD/IUPAC Name]
(1R,4aR,7aR)-7-({[(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoyl]oxy}methyl)-1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid [ACD/IUPAC Name]
Acide (1R,4aR,7aR)-7-({[(2E)-3-(3,4-diméthoxyphényl)-2-propenoyl]oxy}méthyl)-1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylique [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 7-[[[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]oxy]methyl]-1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-, (1R,4aR,7aR)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 798.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.7±3.0 kJ/mol
Flash Point: 263.7±26.4 °C
Index of Refraction: 1.639
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 0.50
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.12
ACD/LogD (pH 7.4): -2.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 76.0±5.0 dyne/cm
Molar Volume: 375.8±5.0 cm3

Click to predict properties on the Chemicalize site


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