ChemSpider 2D Image | [(3S,4S)-3-[(1R)-1-Acetoxyethyl]-2-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetic acid | C21H30O14

[(3S,4S)-3-[(1R)-1-Acetoxyethyl]-2-[(6-O-acetyl-β-D-glucopyranosyl)oxy]-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetic acid

  • Molecular FormulaC21H30O14
  • Average mass506.454 Da
  • Monoisotopic mass506.163544 Da
  • ChemSpider ID9039380

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

[(3S,4S)-3-[(1R)-1-Acetoxyethyl]-2-[(6-O-acetyl-β-D-glucopyranosyl)oxy]-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetic acid [ACD/IUPAC Name]
[(3S,4S)-3-[(1R)-1-Acetoxyethyl]-2-[(6-O-acetyl-β-D-glucopyranosyl)oxy]-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]essigsäure [German] [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 2-[(6-O-acetyl-β-D-glucopyranosyl)oxy]-3-[(1R)-1-(acetyloxy)ethyl]-3,4-dihydro-5-(methoxycarbonyl)-, (3S,4S)- [ACD/Index Name]
Acide [(3S,4S)-3-[(1R)-1-acétoxyéthyl]-2-[(6-O-acétyl-β-D-glucopyranosyl)oxy]-5-(méthoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acétique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 678.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.9±6.0 kJ/mol
Flash Point: 228.3±25.0 °C
Index of Refraction: 1.556
Molar Refractivity: 111.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.43
ACD/LogD (pH 7.4): -3.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 205 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 347.7±5.0 cm3

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