ChemSpider 2D Image | Methyl (1S,4aR,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-4a,7-dihydroxy-6-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate | C26H32O14

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

  • Molecular FormulaC26H32O14
  • Average mass568.524 Da
  • Monoisotopic mass568.179199 Da
  • ChemSpider ID57558480

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1S,4aR,6S,7R,7aS)-1-(β-D-Glucopyranosyloxy)-4a,7-dihydroxy-6-{[(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]
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-6-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-7-methyl-, methyl ester, (1S,4aR,6S,7R,7 aS)- [ACD/Index Name]
Methyl (1S,4aR,6S,7R,7aS)-1-(β-D-glucopyranosyloxy)-4a,7-dihydroxy-6-{[(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,4aR,6S,7R,7aS)-1-(β-D-glucopyranosyloxy)-4a,7-dihydroxy-6-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
64597-22-4 [RN]
PUBCHEM_45027863

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

Density: 1.6±0.1 g/cm3
Boiling Point: 806.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.0±3.0 kJ/mol
Flash Point: 267.4±27.8 °C
Index of Refraction: 1.665
Molar Refractivity: 132.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -1.07
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.06
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.03
Polar Surface Area: 222 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 88.7±5.0 dyne/cm
Molar Volume: 356.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement