ChemSpider 2D Image | Bromomonilicin | C16H11BrO7

Bromomonilicin

  • Molecular FormulaC16H11BrO7
  • Average mass395.158 Da
  • Monoisotopic mass393.968811 Da
  • ChemSpider ID58828187

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-5-Bromo-10-hydroxy-8-méthyl-3,11-dioxo-3,11-dihydro-1H-oxépino[4,3-b]chromène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
101023-71-6 [RN]
1H-Oxepino[4,3-b][1]benzopyran-1-carboxylic acid, 5-bromo-3,11-dihydro-10-hydroxy-8-methyl-3,11-dioxo-, methyl ester, (1S)- [ACD/Index Name]
Bromomonilicin
Methyl (1S)-5-bromo-10-hydroxy-8-methyl-3,11-dioxo-3,11-dihydro-1H-oxepino[4,3-b]chromene-1-carboxylate [ACD/IUPAC Name]
Methyl-(1S)-5-brom-10-hydroxy-8-methyl-3,11-dioxo-3,11-dihydro-1H-oxepino[4,3-b]chromen-1-carboxylat [German] [ACD/IUPAC Name]

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

R58LU9OL45 [DBID]
UNII:R58LU9OL45 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 540.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 280.7±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 67.79
ACD/KOC (pH 5.5): 706.20
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 21.52
ACD/KOC (pH 7.4): 224.19
Polar Surface Area: 99 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 222.1±5.0 cm3

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