ChemSpider 2D Image | Methyl (2S,3E,4S)-2-(beta-D-glucopyranosyloxy)-3-(2-hydroxyethylidene)-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate | C25H32O13

Methyl (2S,3E,4S)-2-(β-D-glucopyranosyloxy)-3-(2-hydroxyethylidene)-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate

  • Molecular FormulaC25H32O13
  • Average mass540.514 Da
  • Monoisotopic mass540.184265 Da
  • ChemSpider ID77450385

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3E,4S)-2-(β-D-Glucopyranosyloxy)-3-(2-hydroxyéthylidène)-4-{2-[2-(4-hydroxyphényl)éthoxy]-2-oxoéthyl}-3,4-dihydro-2H-pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 2-(β-D-glucopyranosyloxy)-3,4-dihydro-3-(2-hydroxyethylidene)-5-(methoxycarbonyl)-, 2-(4-hydroxyphenyl)ethyl ester, (2S,3E,4S)- [ACD/Index Name]
Methyl (2S,3E,4S)-2-(β-D-glucopyranosyloxy)-3-(2-hydroxyethylidene)-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3E,4S)-2-(β-D-glucopyranosyloxy)-3-(2-hydroxyethyliden)-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
10-Hydroxyligstroside
10-Hydroxyligustroside
35897-94-0 [RN]
methyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 785.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.8±3.0 kJ/mol
Flash Point: 261.4±26.4 °C
Index of Refraction: 1.629
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -1.63
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.52
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.50
Polar Surface Area: 202 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 78.3±5.0 dyne/cm
Molar Volume: 360.3±5.0 cm3

Click to predict properties on the Chemicalize site


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