ChemSpider 2D Image | (1S,8aR)-6-(beta-D-Glucopyranosyloxy)-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid | C26H44O9

(1S,8aR)-6-(β-D-Glucopyranosyloxy)-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid

  • Molecular FormulaC26H44O9
  • Average mass500.622 Da
  • Monoisotopic mass500.298523 Da
  • ChemSpider ID8521342

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

(1S,8aR)-6-(β-D-Glucopyranosyloxy)-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid [ACD/IUPAC Name]
(1S,8aR)-6-(β-D-Glucopyranosyloxy)-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalincarbonsäure [German] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 6-(β-D-glucopyranosyloxy)-1,4,4a,5,6,7,8,8a-octahydro-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-, (1S,8aR)- [ACD/Index Name]
Acide (1S,8aR)-6-(β-D-glucopyranosyloxy)-1-(5-hydroxy-3-méthylpentyl)-5,5,8a-triméthyl-1,4,4a,5,6,7,8,8a-octahydro-2-naphtalènecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±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: 219.0±25.0 °C
Index of Refraction: 1.573
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 2.44
ACD/KOC (pH 5.5): 41.22
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 390.5±5.0 cm3

Click to predict properties on the Chemicalize site


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