ChemSpider 2D Image | [2S-(2a,3E,4b)]-3-Ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic Acid 2-(3,4-dihydroxyphenyl)ethyl Ester | C25H34O13

[2S-(2a,3E,4b)]-3-Ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic Acid 2-(3,4-dihydroxyphenyl)ethyl Ester

  • Molecular FormulaC25H34O13
  • Average mass542.530 Da
  • Monoisotopic mass542.199951 Da
  • ChemSpider ID16735940
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(2S,3E,4S)-4-{2-[2-(3,4-Dihydroxyphényl)éthoxy]-2-hydroxyéthyl}-3-éthylidène-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate de méthyle
(2S,3E,4S)-4-{2-[2-(3,4-Dihydroxyphényl)éthoxy]-2-hydroxyéthyl}-3-éthylidène-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
(2S,3E,4S)-4-{2-[2-(3,4-Dihydroxyphényl)éthoxy]-2-hydroxyéthyl}-3-éthylidène-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate de méthyle
[2S-(2a,3E,4b)]-3-Ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic Acid 2-(3,4-dihydroxyphenyl)ethyl Ester
2H-Pyran-5-carboxylic acid, 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-hydroxyethyl]-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-, methyl ester, (2S,3E,4S)- [ACD/Index Name]
Methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-hydroxyethyl}-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-hydroxyethyl}-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
Methyl-(2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-hydroxyethyl}-3-ethyliden-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
Methyl-(2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-hydroxyethyl}-3-ethyliden-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylat

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 741.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 244.8±26.4 °C
Index of Refraction: 1.636
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -1.73
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.12
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.09
Polar Surface Area: 205 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 80.1±5.0 dyne/cm
Molar Volume: 360.9±5.0 cm3

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