ChemSpider 2D Image | [(1S,5S)-1-(D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate | C22H26O11

[(1S,5S)-1-(D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

  • Molecular FormulaC22H26O11
  • Average mass466.435 Da
  • Monoisotopic mass466.147522 Da
  • ChemSpider ID35518883

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

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

[(1S,5S)-1-(D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate [ACD/IUPAC Name]
[(1S,5S)-1-(D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de [(1S,5S)-1-(D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tétrahydrocyclopenta[c]pyran-7-yl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, [(1S,5S)-1-(D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxycyclopenta[c]pyran-7-yl]methyl ester [ACD/Index Name]
11027-63-7 [RN]
Agnuside [Wiki]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 785.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.9±3.0 kJ/mol
Flash Point: 273.5±26.4 °C
Index of Refraction: 1.681
Molar Refractivity: 110.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.24
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.76
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.27
Polar Surface Area: 175 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 88.9±5.0 dyne/cm
Molar Volume: 291.9±5.0 cm3

Click to predict properties on the Chemicalize site


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