ChemSpider 2D Image | (2S,3E,4S)-2-(beta-D-Glucopyranosyloxy)-4-(2-methoxy-2-oxoethyl)-3-(2-{[(2E)-3-phenyl-2-propenoyl]oxy}ethylidene)-3,4-dihydro-2H-pyran-5-carboxylic acid | C26H30O13

(2S,3E,4S)-2-(β-D-Glucopyranosyloxy)-4-(2-methoxy-2-oxoethyl)-3-(2-{[(2E)-3-phenyl-2-propenoyl]oxy}ethylidene)-3,4-dihydro-2H-pyran-5-carboxylic acid

  • Molecular FormulaC26H30O13
  • Average mass550.509 Da
  • Monoisotopic mass550.168640 Da
  • ChemSpider ID108341283

  • 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)-4-(2-methoxy-2-oxoethyl)-3-(2-{[(2E)-3-phenyl-2-propenoyl]oxy}ethyliden)-3,4-dihydro-2H-pyran-5-carbonsäure [German] [ACD/IUPAC Name]
(2S,3E,4S)-2-(β-D-Glucopyranosyloxy)-4-(2-methoxy-2-oxoethyl)-3-(2-{[(2E)-3-phenyl-2-propenoyl]oxy}ethylidene)-3,4-dihydro-2H-pyran-5-carboxylic acid [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 5-carboxy-2-(β-D-glucopyranosyloxy)-3,4-dihydro-3-[2-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]ethylidene]-, α-methyl ester, (2S,3E,4S)- [ACD/Index Name]
Acide (2S,3E,4S)-2-(β-D-glucopyranosyloxy)-4-(2-méthoxy-2-oxoéthyl)-3-(2-{[(2E)-3-phényl-2-propenoyl]oxy}éthylidène)-3,4-dihydro-2H-pyrane-5-carboxylique [French] [ACD/IUPAC Name]
(4S,5E,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
82451-18-1 [RN]
Jasminoside
MFCD14155933

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

Density: 1.5±0.1 g/cm3
Boiling Point: 776.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.5±3.0 kJ/mol
Flash Point: 257.3±26.4 °C
Index of Refraction: 1.628
Molar Refractivity: 131.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -1.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 199 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 75.4±5.0 dyne/cm
Molar Volume: 369.7±5.0 cm3

Click to predict properties on the Chemicalize site


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