ChemSpider 2D Image | (2E)-3-[4-({2-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranosyl}oxy)-3-methoxyphenyl]acrylic acid | C21H28O13

(2E)-3-[4-({2-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)-3-methoxyphenyl]acrylic acid

  • Molecular FormulaC21H28O13
  • Average mass488.439 Da
  • Monoisotopic mass488.152985 Da
  • ChemSpider ID29814865

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2E)-3-[4-({2-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)-3-methoxyphenyl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[4-({2-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)-3-methoxyphenyl]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[3-methoxy-4-[[2-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-β-D-glucopyranosyl]oxy]phenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[4-({2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-β-D-glucopyranosyl}oxy)-3-méthoxyphényl]acrylique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 814.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.1±3.0 kJ/mol
Flash Point: 281.1±27.8 °C
Index of Refraction: 1.656
Molar Refractivity: 111.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -1.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 205 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 91.3±5.0 dyne/cm
Molar Volume: 303.4±5.0 cm3

Click to predict properties on the Chemicalize site


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