ChemSpider 2D Image | MFCD03419241 | C27H28O13

MFCD03419241

  • Molecular FormulaC27H28O13
  • Average mass560.503 Da
  • Monoisotopic mass560.153015 Da
  • ChemSpider ID71081300

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

4-Acetyl-3-hydroxy-5-{[(5ξ)-3,4,6-tri-O-acetyl-D-arabino-hexopyranosyl]oxy}phenyl benzoate [ACD/IUPAC Name]
4-Acetyl-3-hydroxy-5-{[(5ξ)-3,4,6-tri-O-acetyl-D-arabino-hexopyranosyl]oxy}phenyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 4-acétyl-3-hydroxy-5-{[(5ξ)-3,4,6-tri-O-acétyl-D-arabino-hexopyranosyl]oxy}phényle [French] [ACD/IUPAC Name]
Ethanone, 1-[4-(benzoyloxy)-2-hydroxy-6-[[(5ξ)-3,4,6-tri-O-acetyl-D-arabino-hexopyranosyl]oxy]phenyl]- [ACD/Index Name]
MFCD03419241
BENZOIC ACID 4-AC-3-(4,5-DI-ACO-6-ACO-ME-3-HO-4H-PYRAN-2-YLOXY)-5-HO-PH ESTER

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

Density: 1.4±0.1 g/cm3
Boiling Point: 711.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 232.7±26.4 °C
Index of Refraction: 1.593
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 344.82
ACD/KOC (pH 5.5): 2280.09
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 331.54
ACD/KOC (pH 7.4): 2192.25
Polar Surface Area: 181 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 391.9±5.0 cm3

Click to predict properties on the Chemicalize site


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