ChemSpider 2D Image | [(1S,5R,6R)-5-(Benzoyloxy)-1,6-dihydroxy-2-oxo-3-cyclohexen-1-yl]methyl benzoate | C21H18O7

[(1S,5R,6R)-5-(Benzoyloxy)-1,6-dihydroxy-2-oxo-3-cyclohexen-1-yl]methyl benzoate

  • Molecular FormulaC21H18O7
  • Average mass382.363 Da
  • Monoisotopic mass382.105255 Da
  • ChemSpider ID114814932

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(1S,5R,6R)-5-(Benzoyloxy)-1,6-dihydroxy-2-oxo-3-cyclohexen-1-yl]methyl benzoate [ACD/IUPAC Name]
[(1S,5R,6R)-5-(Benzoyloxy)-1,6-dihydroxy-2-oxo-3-cyclohexen-1-yl]methyl-benzoat [German] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-, (4R,5R,6S)- [ACD/Index Name]
Benzoate de [(1S,5R,6R)-5-(benzoyloxy)-1,6-dihydroxy-2-oxo-3-cyclohexén-1-yl]méthyle [French] [ACD/IUPAC Name]
(4R,5S,6S)-4-(Benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-,2-cyclohexen-1-one
193410-84-3 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 201.4±23.6 °C
Index of Refraction: 1.642
Molar Refractivity: 97.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.36
ACD/KOC (pH 5.5): 575.38
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.32
ACD/KOC (pH 7.4): 574.95
Polar Surface Area: 110 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 271.1±5.0 cm3

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