ChemSpider 2D Image | 4-{[(4aR,6S,8aS)-6-Bromo-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}-2,5-dihydroxybenzaldehyde | C22H29BrO3

4-{[(4aR,6S,8aS)-6-Bromo-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}-2,5-dihydroxybenzaldehyde

  • Molecular FormulaC22H29BrO3
  • Average mass421.368 Da
  • Monoisotopic mass420.130005 Da
  • ChemSpider ID29404965

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-{[(4aR,6S,8aS)-6-Brom-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]methyl}-2,5-dihydroxybenzaldehyd [German] [ACD/IUPAC Name]
4-{[(4aR,6S,8aS)-6-Bromo-2,5,5,8a-tétraméthyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]méthyl}-2,5-dihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
4-{[(4aR,6S,8aS)-6-Bromo-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}-2,5-dihydroxybenzaldehyde [ACD/IUPAC Name]
Benzaldehyde, 4-[[(4aR,6S,8aS)-6-bromo-3,4,4a,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: 512.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 264.0±30.1 °C
Index of Refraction: 1.598
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: 7.39
ACD/LogD (pH 5.5): 7.01
ACD/BCF (pH 5.5): 124138.48
ACD/KOC (pH 5.5): 154080.59
ACD/LogD (pH 7.4): 6.99
ACD/BCF (pH 7.4): 120452.63
ACD/KOC (pH 7.4): 149505.72
Polar Surface Area: 58 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 322.0±3.0 cm3

Click to predict properties on the Chemicalize site


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