ChemSpider 2D Image | (1S,4S,6R,9S)-9-(beta-D-Glucopyranosyloxy)-4-hydroxy-2,10-dioxatricyclo[5.3.1.0~4,8~]undec-6-yl 4-hydroxybenzoate | C22H28O12

(1S,4S,6R,9S)-9-(β-D-Glucopyranosyloxy)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,8]undec-6-yl 4-hydroxybenzoate

  • Molecular FormulaC22H28O12
  • Average mass484.451 Da
  • Monoisotopic mass484.158081 Da
  • ChemSpider ID29417800

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(1S,4S,6R,9S)-9-(β-D-Glucopyranosyloxy)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,8]undec-6-yl 4-hydroxybenzoate [ACD/IUPAC Name]
(1S,4S,6R,9S)-9-(β-D-Glucopyranosyloxy)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,8]undec-6-yl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de (1S,4S,6R,9S)-9-(β-D-glucopyranosyloxy)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,8]undéc-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, (3S,5S,7R,8aS)-5-(β-D-glucopyranosyloxy)hexahydro-8a-hydroxy-3,6-methano-1H-cyclopenta[e][1,3]dioxepin-7-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: 760.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.2±3.0 kJ/mol
Flash Point: 263.7±26.4 °C
Index of Refraction: 1.676
Molar Refractivity: 110.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.48
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.23
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.39
Polar Surface Area: 185 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 92.3±5.0 dyne/cm
Molar Volume: 293.6±5.0 cm3

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