ChemSpider 2D Image | 3,5-Dibromo-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinoline]-4,6'-diol | C18H19Br2NO3

3,5-Dibromo-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinoline]-4,6'-diol

  • Molecular FormulaC18H19Br2NO3
  • Average mass457.156 Da
  • Monoisotopic mass454.973145 Da
  • ChemSpider ID24627463

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

3,5-Dibromo-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinoline]-4,6'-diol [ACD/IUPAC Name]
Spiro[cyclohexa-2,5-diene-1,7'(1'H)-cyclopent[ij]isoquinoline]-4,6'-diol, 3,5-dibromo-2',3',8',8'a-tetrahydro-5'-methoxy-1'-methyl- [ACD/Index Name]
SALDEDINE B

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

Density: 1.8±0.1 g/cm3
Boiling Point: 566.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 296.3±30.1 °C
Index of Refraction: 1.727
Molar Refractivity: 99.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 6.08
ACD/KOC (pH 5.5): 44.31
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 161.19
ACD/KOC (pH 7.4): 1174.88
Polar Surface Area: 53 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 74.2±5.0 dyne/cm
Molar Volume: 250.5±5.0 cm3

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