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Search term: OTIAAGNDDJEMIJ-UKLNBOJVSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (1S,4aR,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl 4-hydroxybenzoate | C22H28O12

(1S,4aR,5R,7S,7aS)-1-(β-D-Glucopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl 4-hydroxybenzoate

  • Molecular FormulaC22H28O12
  • Average mass484.451 Da
  • Monoisotopic mass484.158081 Da
  • ChemSpider ID29419246

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4aR,5R,7S,7aS)-1-(β-D-Glucopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl 4-hydroxybenzoate [ACD/IUPAC Name]
(1S,4aR,5R,7S,7aS)-1-(β-D-Glucopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de (1S,4aR,5R,7S,7aS)-1-(β-D-glucopyranosyloxy)-7-hydroxy-7-(hydroxyméthyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, (1S,4aR,5R,7S,7aS)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-5-yl ester [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 776.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.5±3.0 kJ/mol
Flash Point: 268.0±26.4 °C
Index of Refraction: 1.682
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.37
ACD/LogD (pH 5.5): -1.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.29
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.91
Polar Surface Area: 196 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 95.2±5.0 dyne/cm
Molar Volume: 296.4±5.0 cm3

Click to predict properties on the Chemicalize site


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