ChemSpider 2D Image | (1S,2R,6S,8R,9R,13S)-2-Bromo-6,11,11-trimethyl-10,12,14-trioxatetracyclo[6.5.1.0~1,6~.0~9,13~]tetradecan-5-one | C14H19BrO4

(1S,2R,6S,8R,9R,13S)-2-Bromo-6,11,11-trimethyl-10,12,14-trioxatetracyclo[6.5.1.01,6.09,13]tetradecan-5-one

  • Molecular FormulaC14H19BrO4
  • Average mass331.202 Da
  • Monoisotopic mass330.046661 Da
  • ChemSpider ID30660044

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2R,6S,8R,9R,13S)-2-Brom-6,11,11-trimethyl-10,12,14-trioxatetracyclo[6.5.1.01,6.09,13]tetradecan-5-on [German] [ACD/IUPAC Name]
(1S,2R,6S,8R,9R,13S)-2-Bromo-6,11,11-trimethyl-10,12,14-trioxatetracyclo[6.5.1.01,6.09,13]tetradecan-5-one [ACD/IUPAC Name]
(1S,2R,6S,8R,9R,13S)-2-Bromo-6,11,11-triméthyl-10,12,14-trioxatétracyclo[6.5.1.01,6.09,13]tétradécan-5-one [French] [ACD/IUPAC Name]
4H-4,9a-Epoxynaphtho[1,2-d]-1,3-dioxol-6(7H)-one, 9-bromohexahydro-2,2,5a-trimethyl-, (3aR,4R,5aS,9R,9aS,9bS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 402.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.2±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 71.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.22
ACD/KOC (pH 5.5): 389.69
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.22
ACD/KOC (pH 7.4): 389.69
Polar Surface Area: 45 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 217.2±5.0 cm3

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