ChemSpider 2D Image | Dimethyl (2S,3R,2'S,3'R,4'R)-4,4'-[(2Z)-4-oxo-2-butene-1,3-diyl]bis[2-(beta-D-glucopyranosyloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate] | C34H46O19

Dimethyl (2S,3R,2'S,3'R,4'R)-4,4'-[(2Z)-4-oxo-2-butene-1,3-diyl]bis[2-(β-D-glucopyranosyloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate]

  • Molecular FormulaC34H46O19
  • Average mass758.718 Da
  • Monoisotopic mass758.263306 Da
  • ChemSpider ID4944951

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 16 defined stereocentres

More details:

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

(2S,3R,2'S,3'R,4'R)-4,4'-[(2Z)-4-Oxo-2-butène-1,3-diyl]bis[2-(β-D-glucopyranosyloxy)-3-vinyl-3,4-dihydro-2H-pyrane-5-carboxylate] de diméthyle [French] [ACD/IUPAC Name]
2H-Pyran-5-carboxylic acid, 4,4'-[(1Z)-1-formyl-1-propene-1,3-diyl]bis[3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-, dimethyl ester, (2S,3R,4R,2'S,3'R)- [ACD/Index Name]
Dimethyl (2S,3R,2'S,3'R,4'R)-4,4'-[(2Z)-4-oxo-2-butene-1,3-diyl]bis[2-(β-D-glucopyranosyloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate] [ACD/IUPAC Name]
Dimethyl-(2S,3R,2'S,3'R,4'R)-4,4'-[(2Z)-4-oxo-2-buten-1,3-diyl]bis[2-(β-D-glucopyranosyloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylat] [German] [ACD/IUPAC Name]
(Z)-Aldosecologanin
2H-Pyran-5-carboxylic acid, 4,4'-((1Z)-1-formyl-1-propene-1,3-diyl)bis(3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-, dimethyl ester, (2S,2'S,3R,3'R,4S,4'S)-
82474-97-3 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 937.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 154.7±6.0 kJ/mol
Flash Point: 288.4±27.8 °C
Index of Refraction: 1.617
Molar Refractivity: 176.3±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -3.71
ACD/LogD (pH 5.5): -3.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 287 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 76.5±5.0 dyne/cm
Molar Volume: 503.7±5.0 cm3

Click to predict properties on the Chemicalize site


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