ChemSpider 2D Image | Methyl (2S,3E,4S)-3-(2-acetoxyethylidene)-2-[(3-O-acetyl-beta-D-glucopyranosyl)oxy]-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate | C22H30O14

Methyl (2S,3E,4S)-3-(2-acetoxyethylidene)-2-[(3-O-acetyl-β-D-glucopyranosyl)oxy]-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate

  • Molecular FormulaC22H30O14
  • Average mass518.465 Da
  • Monoisotopic mass518.163574 Da
  • ChemSpider ID9435909

  • 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

(2S,3E,4S)-3-(2-Acétoxyéthylidène)-2-[(3-O-acétyl-β-D-glucopyranosyl)oxy]-4-(2-méthoxy-2-oxoéthyl)-3,4-dihydro-2H-pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 2-[(3-O-acetyl-β-D-glucopyranosyl)oxy]-3-[2-(acetyloxy)ethylidene]-3,4-dihydro-5-(methoxycarbonyl)-, methyl ester, (2S,3E,4S)- [ACD/Index Name]
Methyl (2S,3E,4S)-3-(2-acetoxyethylidene)-2-[(3-O-acetyl-β-D-glucopyranosyl)oxy]-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3E,4S)-3-(2-acetoxyethyliden)-2-[(3-O-acetyl-β-D-glucopyranosyl)oxy]-4-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 664.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.9±6.0 kJ/mol
Flash Point: 221.2±25.0 °C
Index of Refraction: 1.551
Molar Refractivity: 116.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -0.19
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.92
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.92
Polar Surface Area: 194 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 364.5±5.0 cm3

Click to predict properties on the Chemicalize site


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