ChemSpider 2D Image | (1S,2R,5S,6S,7S,8R,9R,12R)-12-Acetoxy-8-hydroxy-2,6,10,10-tetramethyl-5-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate | C33H40O7

(1S,2R,5S,6S,7S,8R,9R,12R)-12-Acetoxy-8-hydroxy-2,6,10,10-tetramethyl-5-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate

  • Molecular FormulaC33H40O7
  • Average mass548.667 Da
  • Monoisotopic mass548.277405 Da
  • ChemSpider ID23329568

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2R,5S,6S,7S,8R,9R,12R)-12-Acetoxy-8-hydroxy-2,6,10,10-tetramethyl-5-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate [ACD/IUPAC Name]
(1S,2R,5S,6S,7S,8R,9R,12R)-12-Acetoxy-8-hydroxy-2,6,10,10-tetramethyl-5-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-benzoat [German] [ACD/IUPAC Name]
2H-3,9a-Methano-1-benzoxepin-4,5,10-triol, octahydro-2,2,5a,9-tetramethyl-6-[[(2E)-3-phenyl-2-propen-1-yl]oxy]-, 10-acetate 5-benzoate, (3R,4R,5S,5aS,6S,9R,9aS,10R)- [ACD/Index Name]
Benzoate de (1S,2R,5S,6S,7S,8R,9R,12R)-12-acétoxy-8-hydroxy-2,6,10,10-tétraméthyl-5-{[(2E)-3-phényl-2-propén-1-yl]oxy}-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]
(1S,4R,5S,6R,7R,8R,9S,10S)-6-Acetoxy-9-benzoyloxy-1-cinnamyloxy-8-hydroxydihydro-β-agarofuran
(3R,4R,5S,5aS,6S,9R,9aS,10R)-10-(acetyloxy)-4-hydroxy-2,2,5a,9-tetramethyl-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}octahydro-2H-3,9a-methano-1-benzoxepin-5-yl benzoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 205.2±25.0 °C
Index of Refraction: 1.590
Molar Refractivity: 151.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.48
ACD/LogD (pH 5.5): 7.01
ACD/BCF (pH 5.5): 125443.53
ACD/KOC (pH 5.5): 155255.58
ACD/LogD (pH 7.4): 7.01
ACD/BCF (pH 7.4): 125443.26
ACD/KOC (pH 7.4): 155255.23
Polar Surface Area: 91 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 447.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement