ChemSpider 2D Image | (1S,5S,7aS)-4-(2-Bromo-5-methoxybenzyl)-7a-methyl-1-[(2-methyl-2-propanyl)oxy]-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl formate | C23H31BrO4

(1S,5S,7aS)-4-(2-Bromo-5-methoxybenzyl)-7a-methyl-1-[(2-methyl-2-propanyl)oxy]-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl formate

  • Molecular FormulaC23H31BrO4
  • Average mass451.394 Da
  • Monoisotopic mass450.140564 Da
  • ChemSpider ID26580801

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,5S,7aS)-4-(2-Brom-5-methoxybenzyl)-7a-methyl-1-[(2-methyl-2-propanyl)oxy]-2,3,5,6,7,7a-hexahydro-1H-inden-5-ylformiat [German] [ACD/IUPAC Name]
(1S,5S,7aS)-4-(2-Bromo-5-methoxybenzyl)-7a-methyl-1-[(2-methyl-2-propanyl)oxy]-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl formate [ACD/IUPAC Name]
1H-Inden-5-ol, 4-[(2-bromo-5-methoxyphenyl)methyl]-1-(1,1-dimethylethoxy)-2,3,5,6,7,7a-hexahydro-7a-methyl-, formate, (1S,5S,7aS)- [ACD/Index Name]
Formiate de (1S,5S,7aS)-4-(2-bromo-5-méthoxybenzyl)-7a-méthyl-1-[(2-méthyl-2-propanyl)oxy]-2,3,5,6,7,7a-hexahydro-1H-indén-5-yle [French] [ACD/IUPAC 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: 504.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 259.1±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 114.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 14994.53
ACD/KOC (pH 5.5): 33940.70
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 14994.53
ACD/KOC (pH 7.4): 33940.70
Polar Surface Area: 45 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 353.1±5.0 cm3

Click to predict properties on the Chemicalize site


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