ChemSpider 2D Image | (2R,3S)-3-({(2E)-3-[4-(beta-D-Glucopyranosyloxy)-3-methoxyphenyl]-2-propenoyl}oxy)-2-hydroxy-2-(4-hydroxybenzyl)succinic acid | C27H30O15

(2R,3S)-3-({(2E)-3-[4-(β-D-Glucopyranosyloxy)-3-methoxyphenyl]-2-propenoyl}oxy)-2-hydroxy-2-(4-hydroxybenzyl)succinic acid

  • Molecular FormulaC27H30O15
  • Average mass594.518 Da
  • Monoisotopic mass594.158447 Da
  • ChemSpider ID24665599

  • 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

(2R,3S)-3-({(2E)-3-[4-(β-D-Glucopyranosyloxy)-3-methoxyphenyl]-2-propenoyl}oxy)-2-hydroxy-2-(4-hydroxybenzyl)bernsteinsäure [German] [ACD/IUPAC Name]
(2R,3S)-3-({(2E)-3-[4-(β-D-Glucopyranosyloxy)-3-methoxyphenyl]-2-propenoyl}oxy)-2-hydroxy-2-(4-hydroxybenzyl)succinic acid [ACD/IUPAC Name]
Acide (2R,3S)-3-({(2E)-3-[4-(β-D-glucopyranosyloxy)-3-méthoxyphényl]-2-propenoyl}oxy)-2-hydroxy-2-(4-hydroxybenzyl)succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 3-[[(2E)-3-[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]-1-oxo-2-propen-1-yl]oxy]-2-hydroxy-2-[(4-hydroxyphenyl)methyl]-, (2R,3S)- [ACD/Index 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: 892.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.0±3.0 kJ/mol
Flash Point: 294.0±27.8 °C
Index of Refraction: 1.675
Molar Refractivity: 140.4±0.3 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -4.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 250 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 80.7±3.0 dyne/cm
Molar Volume: 373.8±3.0 cm3

Click to predict properties on the Chemicalize site


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