ChemSpider 2D Image | (3R,4aS)-3-[(4S)-4-Hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl beta-D-glucopyranoside | C28H36O12

(3R,4aS)-3-[(4S)-4-Hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl β-D-glucopyranoside

  • Molecular FormulaC28H36O12
  • Average mass564.578 Da
  • Monoisotopic mass564.220703 Da
  • ChemSpider ID171118
  • defined stereocentres - 8 of 10 defined stereocentres


More details:






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

(3R,4aS)-3-[(4S)-4-Hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl β-D-glucopyranoside [ACD/IUPAC Name]
(3R,4aS)-3-[(4S)-4-Hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-, (3R,4aS)- [ACD/Index Name]
β-D-Glucopyranoside de (3R,4aS)-3-[(4S)-4-hydroxy-6-(4-hydroxyphényl)-2-oxohexyl]-1-oxo-5-vinyl-4,4a,5,6-tétrahydro-1H,3H-pyrano[3,4-c]pyran-6-yle [French] [ACD/IUPAC Name]
161161-66-6 [RN]
Hydramacroside A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 883.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.5±3.0 kJ/mol
Flash Point: 290.9±27.8 °C
Index of Refraction: 1.631
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.10
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.43
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.41
Polar Surface Area: 192 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 387.7±5.0 cm3

Click to predict properties on the Chemicalize site






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