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

4-{[(1S,4aR,6S,8aR)-6-Bromo-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]methyl}-2,5-dihydroxybenzaldehyde

  • Molecular FormulaC22H29BrO3
  • Average mass421.368 Da
  • Monoisotopic mass420.130005 Da
  • ChemSpider ID29403854

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-{[(1S,4aR,6S,8aR)-6-Brom-5,5,8a-trimethyl-2-methylendecahydro-1-naphthalinyl]methyl}-2,5-dihydroxybenzaldehyd [German] [ACD/IUPAC Name]
4-{[(1S,4aR,6S,8aR)-6-Bromo-5,5,8a-triméthyl-2-méthylènedécahydro-1-naphtalényl]méthyl}-2,5-dihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
4-{[(1S,4aR,6S,8aR)-6-Bromo-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]methyl}-2,5-dihydroxybenzaldehyde [ACD/IUPAC Name]
Benzaldehyde, 4-[[(1S,4aR,6S,8aR)-6-bromodecahydro-5,5,8a-trimethyl-2-methylene-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: 506.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 260.1±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 107.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 58879.45
ACD/KOC (pH 5.5): 90338.92
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 57193.87
ACD/KOC (pH 7.4): 87752.73
Polar Surface Area: 58 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 315.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement