ChemSpider 2D Image | Methyl (1S,4aS,5R,7S,7aS)-1-(beta-D-glucopyranosyloxy)-7-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate | C26H32O13

Methyl (1S,4aS,5R,7S,7aS)-1-(β-D-glucopyranosyloxy)-7-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC26H32O13
  • Average mass552.524 Da
  • Monoisotopic mass552.184265 Da
  • ChemSpider ID28424481

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4aS,5R,7S,7aS)-1-(β-D-Glucopyranosyloxy)-7-hydroxy-5-{[(2E)-3-(4-hydroxyphényl)-2-propenoyl]oxy}-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1246012-26-9 [RN]
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-hydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-7-methyl-, methyl ester, (1S,4aS,5R,7S,7aS)- [ACD/Index Name]
Methyl (1S,4aS,5R,7S,7aS)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-hydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-7-methylcyclopenta[c]pyran-4-carboxylate
Methyl (1S,4aS,5R,7S,7aS)-1-(β-D-glucopyranosyloxy)-7-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,5R,7S,7aS)-1-(β-D-glucopyranosyloxy)-7-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
[1246012-26-9] [RN]
6-O-trans-p-Coumaroylshanzhiside methyl ester
MFCD20260730

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 771.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 117.8±3.0 kJ/mol
    Flash Point: 255.8±26.4 °C
    Index of Refraction: 1.648
    Molar Refractivity: 130.8±0.4 cm3
    #H bond acceptors: 13
    #H bond donors: 6
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 3
    ACD/LogP: -1.03
    ACD/LogD (pH 5.5): -0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.85
    ACD/LogD (pH 7.4): -0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.80
    Polar Surface Area: 202 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 81.1±5.0 dyne/cm
    Molar Volume: 359.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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