ChemSpider 2D Image | 1-O-[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]-2-O-beta-D-mannopyranosyl-beta-D-mannopyranose | C22H30O14

1-O-[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]-2-O-β-D-mannopyranosyl-β-D-mannopyranose

  • Molecular FormulaC22H30O14
  • Average mass518.465 Da
  • Monoisotopic mass518.163574 Da
  • ChemSpider ID127384366

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

1-O-[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]-2-O-β-D-mannopyranosyl-β-D-mannopyranose [German] [ACD/IUPAC Name]
1-O-[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]-2-O-β-D-mannopyranosyl-β-D-mannopyranose [ACD/IUPAC Name]
1-O-[(2E)-3-(4-Hydroxy-3-méthoxyphényl)-2-propenoyl]-2-O-β-D-mannopyranosyl-β-D-mannopyranose [French] [ACD/IUPAC Name]
β-D-Mannopyranose, 1-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-2-O-β-D-mannopyranosyl- [ACD/Index Name]
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
1709795-29-8 [RN]
Glc(b1-2)Glc(b)-O-coumaroyl(3-OMe)
Tuberonoid A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 812.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.8±3.0 kJ/mol
Flash Point: 276.5±27.8 °C
Index of Refraction: 1.661
Molar Refractivity: 117.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -1.73
ACD/LogD (pH 5.5): -2.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.95
ACD/LogD (pH 7.4): -2.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.94
Polar Surface Area: 225 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 94.7±5.0 dyne/cm
Molar Volume: 318.1±5.0 cm3

Click to predict properties on the Chemicalize site


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