ChemSpider 2D Image | (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-12-(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl 2-furoate | C31H36O11

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

  • Molecular FormulaC31H36O11
  • Average mass584.611 Da
  • Monoisotopic mass584.225769 Da
  • ChemSpider ID23291170

  • 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-12-(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-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-12-(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-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)-10-(benzoyloxy)-9-hydroxy-2,2,5a,9-tetramethyloctahydro-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)-10-(benzoyloxy)octahydro-9-hydroxy-2,2,5a,9-tetramethyl-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-12-(benzoyloxy)-2-hydroxy-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]
CHEMBL413798
furan-2-carboxylic acid (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetoxy-12-benzoyloxy-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/CHEMBL413798/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 654.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 349.9±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 145.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5916.02
ACD/KOC (pH 5.5): 17442.57
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5916.01
ACD/KOC (pH 7.4): 17442.55
Polar Surface Area: 148 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 436.3±5.0 cm3

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