ChemSpider 2D Image | (2E)-3-[(2S,3R)-2-[4-(beta-D-Glucopyranosyloxy)-3-methoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]acrylic acid | C26H30O12

(2E)-3-[(2S,3R)-2-[4-(β-D-Glucopyranosyloxy)-3-methoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]acrylic acid

  • Molecular FormulaC26H30O12
  • Average mass534.509 Da
  • Monoisotopic mass534.173706 Da
  • ChemSpider ID103748921

  • 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

(2E)-3-[(2S,3R)-2-[4-(β-D-Glucopyranosyloxy)-3-methoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[(2S,3R)-2-[4-(β-D-Glucopyranosyloxy)-3-methoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[(2S,3R)-2-[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]-2,3-dihydro-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[(2S,3R)-2-[4-(β-D-glucopyranosyloxy)-3-méthoxyphényl]-3-(hydroxyméthyl)-7-méthoxy-2,3-dihydro-1-benzofuran-5-yl]acrylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 769.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.5±3.0 kJ/mol
Flash Point: 257.0±26.4 °C
Index of Refraction: 1.651
Molar Refractivity: 132.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.08
ACD/LogD (pH 7.4): -3.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 363.0±3.0 cm3

Click to predict properties on the Chemicalize site


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