ChemSpider 2D Image | (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-2-hydroxy-2,6,10,10-tetramethyl-12-(pentyloxy)-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl 2-furoate | C29H42O10

(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-2-hydroxy-2,6,10,10-tetramethyl-12-(pentyloxy)-11-oxatricyclo[7.2.1.01,6]dodec-7-yl 2-furoate

  • Molecular FormulaC29H42O10
  • Average mass550.638 Da
  • Monoisotopic mass550.277771 Da
  • ChemSpider ID23291162

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-2-hydroxy-2,6,10,10-tetramethyl-12-(pentyloxy)-11-oxatricyclo[7.2.1.01,6]dodec-7-yl 2-furoate [ACD/IUPAC Name]
(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-2-hydroxy-2,6,10,10-tetramethyl-12-(pentyloxy)-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-2-furoat [German] [ACD/IUPAC Name]
(3R,5S,5aR,6R,7S,9R,9aS,10R)-6,7-bis(acetyloxy)-9-hydroxy-2,2,5a,9-tetramethyl-10-(pentyloxy)octahydro-2H-3,9a-methano-1-benzoxepin-5-yl furan-2-carboxylate
2-Furancarboxylic acid, (3R,5S,5aR,6R,7S,9R,9aS,10R)-6,7-bis(acetyloxy)octahydro-9-hydroxy-2,2,5a,9-tetramethyl-10-(pentyloxy)-2H-3,9a-methano-1-benzoxepin-5-yl ester [ACD/Index Name]
2-Furoate de (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacétoxy-2-hydroxy-2,6,10,10-tétraméthyl-12-(pentyloxy)-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]
CHEMBL232872
furan-2-carboxylic acid (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetoxy-2-hydroxy-2,6,10,10-tetramethyl-12-pentyloxy-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 320.3±31.5 °C
Index of Refraction: 1.538
Molar Refractivity: 139.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10879.78
ACD/KOC (pH 5.5): 26977.50
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10879.77
ACD/KOC (pH 7.4): 26977.47
Polar Surface Area: 131 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 445.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement