ChemSpider 2D Image | (1S,4aS,7aS)-1-(beta-D-Glucopyranosyloxy)-7-({[(2E)-3-phenyl-2-propenoyl]oxy}methyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid | C25H28O11

(1S,4aS,7aS)-1-(β-D-Glucopyranosyloxy)-7-({[(2E)-3-phenyl-2-propenoyl]oxy}methyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

  • Molecular FormulaC25H28O11
  • Average mass504.483 Da
  • Monoisotopic mass504.163147 Da
  • ChemSpider ID22912932

  • 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

(1S,4aS,7aS)-1-(β-D-Glucopyranosyloxy)-7-({[(2E)-3-phenyl-2-propenoyl]oxy}methyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonsäure [German] [ACD/IUPAC Name]
(1S,4aS,7aS)-1-(β-D-Glucopyranosyloxy)-7-({[(2E)-3-phenyl-2-propenoyl]oxy}methyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid [ACD/IUPAC Name]
Acide (1S,4aS,7aS)-1-(β-D-glucopyranosyloxy)-7-({[(2E)-3-phényl-2-propenoyl]oxy}méthyl)-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylique [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-[[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]methyl]-, (1S,4aS,7aS)- [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: 753.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 255.2±26.4 °C
Index of Refraction: 1.658
Molar Refractivity: 122.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.68
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.09
ACD/LogD (pH 7.4): -2.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 172 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 79.1±5.0 dyne/cm
Molar Volume: 332.7±5.0 cm3

Click to predict properties on the Chemicalize site


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