ChemSpider 2D Image | (3S,4S,6Z,9Z)-4,21-Dibromo-3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),6,9,18-tetraen-12-yn-20-one | C22H26Br2O3

(3S,4S,6Z,9Z)-4,21-Dibromo-3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),6,9,18-tetraen-12-yn-20-one

  • Molecular FormulaC22H26Br2O3
  • Average mass498.248 Da
  • Monoisotopic mass496.024841 Da
  • ChemSpider ID35516802

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4S,6Z,9Z)-4,21-Dibrom-3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),6,9,18-tetraen-12-in-20-on [German] [ACD/IUPAC Name]
(3S,4S,6Z,9Z)-4,21-Dibromo-3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),6,9,18-tetraen-12-yn-20-one [ACD/IUPAC Name]
(3S,4S,6Z,9Z)-4,21-Dibromo-3-éthyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),6,9,18-tétraén-12-yn-20-one [French] [ACD/IUPAC Name]
2,22-Dioxabicyclo[16.3.1]docosa-6,9,18,21-tetraen-12-yn-20-one, 4,21-dibromo-3-ethyl-, (3S,4S,6Z,9Z)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 561.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.3±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 115.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5758.70
ACD/KOC (pH 5.5): 17109.29
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5758.70
ACD/KOC (pH 7.4): 17109.29
Polar Surface Area: 36 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 345.3±5.0 cm3

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