ChemSpider 2D Image | (4xi)-1,6-Bis-O-[(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetyl]-2-O-(phenylacetyl)-D-xylo-hexopyranose | C30H30O13

(4ξ)-1,6-Bis-O-[(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetyl]-2-O-(phenylacetyl)-D-xylo-hexopyranose

  • Molecular FormulaC30H30O13
  • Average mass598.551 Da
  • Monoisotopic mass598.168640 Da
  • ChemSpider ID28289366
  • defined stereocentres - 3 of 5 defined stereocentres


More details:



Featured data source



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

(4ξ)-1,6-Bis-O-[(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetyl]-2-O-(phenylacetyl)-D-xylo-hexopyranose [German] [ACD/IUPAC Name]
(4ξ)-1,6-Bis-O-[(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetyl]-2-O-(phenylacetyl)-D-xylo-hexopyranose [ACD/IUPAC Name]
(4ξ)-1,6-Bis-O-[2-(1-hydroxy-4-oxo-2,5-cyclohexadién-1-yl)acétyl]-2-O-(2-phénylacétyl)-D-xylo-hexopyranose [French] [ACD/IUPAC Name]
D-xylo-Hexopyranose, 1,6-bis[2-(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetate] 2-(2-phenylacetate), (4ξ)- [ACD/Index Name]
jacaranoside

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 819.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.8±3.0 kJ/mol
Flash Point: 266.5±27.8 °C
Index of Refraction: 1.648
Molar Refractivity: 145.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 40.86
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 40.85
Polar Surface Area: 203 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 78.0±5.0 dyne/cm
Molar Volume: 398.7±5.0 cm3

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