ChemSpider 2D Image | O-806 | C22H27BrO2

O-806

  • Molecular FormulaC22H27BrO2
  • Average mass403.353 Da
  • Monoisotopic mass402.119446 Da
  • ChemSpider ID26001356
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6aR)-3-(6-bromohex-2-ynyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
3-(6-Brom-2-hexin-1-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
3-(6-Bromo-2-hexyn-1-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
3-(6-Bromo-2-hexyn-1-yl)-6,6,9-triméthyl-6a,7,10,10a-tétrahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-1-ol, 3-(6-bromo-2-hexyn-1-yl)-6a,7,10,10a-tetrahydro-6,6,9-trimethyl- [ACD/Index Name]
O-806 [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 461.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 232.9±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 88279.02
ACD/KOC (pH 5.5): 120728.69
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 87517.38
ACD/KOC (pH 7.4): 119687.08
Polar Surface Area: 29 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 322.7±3.0 cm3

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