ChemSpider 2D Image | (1S,6S,7R)-4-[(beta-D-Glucopyranosyloxy)methyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate | C21H34O11

(1S,6S,7R)-4-[(β-D-Glucopyranosyloxy)methyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate

  • Molecular FormulaC21H34O11
  • Average mass462.488 Da
  • Monoisotopic mass462.210114 Da
  • ChemSpider ID76790905
  • defined stereocentres - 8 of 10 defined stereocentres


More details:






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

(1S,6S,7R)-4-[(β-D-Glucopyranosyloxy)methyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate [ACD/IUPAC Name]
(1S,6S,7R)-4-[(β-D-Glucopyranosyloxy)methyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (1S,6S,7R)-4-[(β-D-glucopyranosyloxy)méthyl]-6-hydroxy-7-(hydroxyméthyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1S,6S,7R)-4-[(β-D-glucopyranosyloxy)methyl]-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 675.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.5±6.0 kJ/mol
Flash Point: 230.3±25.0 °C
Index of Refraction: 1.591
Molar Refractivity: 108.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -2.92
ACD/LogD (pH 5.5): -2.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.88
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.88
Polar Surface Area: 175 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 322.3±5.0 cm3

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