ChemSpider 2D Image | (5S,6S)-2-Hydroxy-2,6,10,10-tetramethyl-7-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.0~1,6~]dodec-5-yl benzoate | C31H36O6

(5S,6S)-2-Hydroxy-2,6,10,10-tetramethyl-7-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-5-yl benzoate

  • Molecular FormulaC31H36O6
  • Average mass504.614 Da
  • Monoisotopic mass504.251190 Da
  • ChemSpider ID4479697

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 6 defined stereocentres

More details:

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

(5S,6S)-2-Hydroxy-2,6,10,10-tetramethyl-7-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-5-yl benzoate [ACD/IUPAC Name]
(5S,6S)-2-Hydroxy-2,6,10,10-tetramethyl-7-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-5-yl-benzoat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (5aS,6S)-6-(benzoyloxy)octahydro-9-hydroxy-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester, (2E)- [ACD/Index Name]
Benzoate de (5S,6S)-2-hydroxy-2,6,10,10-tétraméthyl-7-{[(2E)-3-phényl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodéc-5-yle [French] [ACD/IUPAC Name]
Triptofordin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 197.8±25.0 °C
Index of Refraction: 1.603
Molar Refractivity: 140.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 24687.04
ACD/KOC (pH 5.5): 48496.98
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 24687.04
ACD/KOC (pH 7.4): 48496.98
Polar Surface Area: 82 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 408.4±5.0 cm3

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