ChemSpider 2D Image | (3S,4aR,6aR,12aS,12bS)-3-Bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthene-9-carbaldehyde | C22H29BrO3

(3S,4aR,6aR,12aS,12bS)-3-Bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthene-9-carbaldehyde

  • Molecular FormulaC22H29BrO3
  • Average mass421.368 Da
  • Monoisotopic mass420.130005 Da
  • ChemSpider ID29403947

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,4aR,6aR,12aS,12bS)-3-Brom-10-hydroxy-4,4,6a,12b-tetramethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthen-9-carbaldehyd [German] [ACD/IUPAC Name]
(3S,4aR,6aR,12aS,12bS)-3-Bromo-10-hydroxy-4,4,6a,12b-tetramethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthene-9-carbaldehyde [ACD/IUPAC Name]
(3S,4aR,6aR,12aS,12bS)-3-Bromo-10-hydroxy-4,4,6a,12b-tétraméthyl-1,3,4,4a,5,6,6a,12,12a,12b-décahydro-2H-benzo[a]xanthène-9-carbaldéhyde [French] [ACD/IUPAC Name]
2H-Benzo[a]xanthene-9-carboxaldehyde, 3-bromo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-10-hydroxy-4,4,6a,12b-tetramethyl-, (3S,4aR,6aR,12aS,12bS)- [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: 488.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 249.4±28.7 °C
Index of Refraction: 1.582
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.19
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 134883.30
ACD/KOC (pH 5.5): 163498.17
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 127680.31
ACD/KOC (pH 7.4): 154767.11
Polar Surface Area: 47 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 323.6±3.0 cm3

Click to predict properties on the Chemicalize site


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