ChemSpider 2D Image | (2S,4S,5R,6R,7S,12R)-4,5-Diacetoxy-12-[(2,2-dimethylpropanoyl)oxy]-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl 2-furoate | C29H40O11

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

  • Molecular FormulaC29H40O11
  • Average mass564.621 Da
  • Monoisotopic mass564.257080 Da
  • ChemSpider ID23226535

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(2S,4S,5R,6R,7S,12R)-4,5-Diacetoxy-12-[(2,2-dimethylpropanoyl)oxy]-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl 2-furoate [ACD/IUPAC Name]
(2S,4S,5R,6R,7S,12R)-4,5-Diacetoxy-12-[(2,2-dimethylpropanoyl)oxy]-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-2-furoat [German] [ACD/IUPAC Name]
(5S,5aR,6R,7S,9S,10R)-6,7-bis(acetyloxy)-10-[(2,2-dimethylpropanoyl)oxy]-9-hydroxy-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepin-5-yl furan-2-carboxylate
2-Furancarboxylic acid, (5S,5aR,6R,7S,9S,10R)-6,7-bis(acetyloxy)-10-(2,2-dimethyl-1-oxopropoxy)octahydro-9-hydroxy-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester [ACD/Index Name]
2-Furoate de (2S,4S,5R,6R,7S,12R)-4,5-diacétoxy-12-[(2,2-diméthylpropanoyl)oxy]-2-hydroxy-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]
Furan-2-carboxylic acid (2S,4S,5R,6R,7S,12R)-4,5-diacetoxy-12-(2,2-dimethyl-propionyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL346560/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 319.7±31.5 °C
Index of Refraction: 1.543
Molar Refractivity: 139.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1834.93
ACD/KOC (pH 5.5): 7545.65
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1834.93
ACD/KOC (pH 7.4): 7545.64
Polar Surface Area: 148 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 442.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement