ChemSpider 2D Image | (1S,4aS,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl benzoate | C22H28O11

(1S,4aS,5R,7S,7aS)-1-(β-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl benzoate

  • Molecular FormulaC22H28O11
  • Average mass468.451 Da
  • Monoisotopic mass468.163147 Da
  • ChemSpider ID107562002

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4aS,5R,7S,7aS)-1-(β-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl benzoate [ACD/IUPAC Name]
(1S,4aS,5R,7S,7aS)-1-(β-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (1S,4aS,5R,7S,7aS)-1-(β-D-glucopyranosyloxy)-4a,5-dihydroxy-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1S,4aS,5R,7S,7aS)-7-(benzoyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-1-yl [ACD/Index Name]
[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] benzoate
1151862-69-9 [RN]
Caprarioside

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

Density: 1.6±0.1 g/cm3
Boiling Point: 690.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 237.9±25.0 °C
Index of Refraction: 1.662
Molar Refractivity: 110.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.93
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.93
Polar Surface Area: 175 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 84.9±5.0 dyne/cm
Molar Volume: 299.4±5.0 cm3

Click to predict properties on the Chemicalize site


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