ChemSpider 2D Image | (1R,2R,5R,6R)-2,6-Dihydroxy-5-(beta-D-mannopyranosyloxy)-3-cyclohexen-1-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate | C21H26O12

(1R,2R,5R,6R)-2,6-Dihydroxy-5-(β-D-mannopyranosyloxy)-3-cyclohexen-1-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate

  • Molecular FormulaC21H26O12
  • Average mass470.424 Da
  • Monoisotopic mass470.142426 Da
  • ChemSpider ID62504692

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,2R,5R,6R)-2,6-Dihydroxy-5-(β-D-mannopyranosyloxy)-3-cyclohexen-1-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate [ACD/IUPAC Name]
(1R,2R,5R,6R)-2,6-Dihydroxy-5-(β-D-mannopyranosyloxy)-3-cyclohexen-1-yl-(2E)-3-(3,4-dihydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Dihydroxyphényl)acrylate de (1R,2R,5R,6R)-2,6-dihydroxy-5-(β-D-mannopyranosyloxy)-3-cyclohexén-1-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (1R,2R,5R,6R)-2,6-dihydroxy-5-(β-D-mannopyranosyloxy)-3-cyclohexen-1-yl ester, (2E)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 801.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.2±3.0 kJ/mol
Flash Point: 278.5±27.8 °C
Index of Refraction: 1.700
Molar Refractivity: 109.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.33
ACD/LogD (pH 5.5): -2.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.62
ACD/LogD (pH 7.4): -2.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.59
Polar Surface Area: 207 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 103.2±5.0 dyne/cm
Molar Volume: 282.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement