ChemSpider 2D Image | (2S,3Z,4S)-2-(beta-D-Glucopyranosyloxy)-3-(2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}ethylidene)-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylic acid | C27H32O15

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

  • Molecular FormulaC27H32O15
  • Average mass596.534 Da
  • Monoisotopic mass596.174133 Da
  • ChemSpider ID22914007
  • 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,3Z,4S)-2-(β-D-Glucopyranosyloxy)-3-(2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}ethyliden)-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carbonsäure [German] [ACD/IUPAC Name]
(2S,3Z,4S)-2-(β-D-Glucopyranosyloxy)-3-(2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}ethylidene)-4-(2-methoxy-2-oxoethyl)-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)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]ethylidene]-, α-methyl ester, (2S,3Z,4S)- [ACD/Index Name]
Acide (2S,3Z,4S)-2-(β-D-glucopyranosyloxy)-3-(2-{[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]oxy}éthylidène)-4-(2-méthoxy-2-oxoéthyl)-3,4-dihydro-2H-pyrane-5-carboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 825.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.8±3.0 kJ/mol
Flash Point: 270.0±27.8 °C
Index of Refraction: 1.636
Molar Refractivity: 139.0±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -1.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 228 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 80.8±5.0 dyne/cm
Molar Volume: 388.0±5.0 cm3

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