ChemSpider 2D Image | 4-{[(1R,4aR,6S,8aR)-6-Bromo-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}-2,5-dihydroxybenzaldehyde | C22H29BrO3

4-{[(1R,4aR,6S,8aR)-6-Bromo-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}-2,5-dihydroxybenzaldehyde

  • Molecular FormulaC22H29BrO3
  • Average mass421.368 Da
  • Monoisotopic mass420.130005 Da
  • ChemSpider ID29407377

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-{[(1R,4aR,6S,8aR)-6-Brom-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]methyl}-2,5-dihydroxybenzaldehyd [German] [ACD/IUPAC Name]
4-{[(1R,4aR,6S,8aR)-6-Bromo-2,5,5,8a-tétraméthyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]méthyl}-2,5-dihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
4-{[(1R,4aR,6S,8aR)-6-Bromo-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}-2,5-dihydroxybenzaldehyde [ACD/IUPAC Name]
Benzaldehyde, 4-[[(1R,4aR,6S,8aR)-6-bromo-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-1-naphthalenyl]methyl]-2,5-dihydroxy- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 506.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 259.8±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.21
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 82812.08
ACD/KOC (pH 5.5): 115319.82
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 80400.39
ACD/KOC (pH 7.4): 111961.44
Polar Surface Area: 58 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 324.1±3.0 cm3

Click to predict properties on the Chemicalize site


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