ChemSpider 2D Image | (1S,2R,4S,5R,6R,7S,9R,12R)-5-Acetoxy-4-(benzoyloxy)-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl 2-furoate | C29H34O10

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

  • Molecular FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID23291174

  • 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)-5-Acetoxy-4-(benzoyloxy)-2,12-dihydroxy-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)-5-Acetoxy-4-(benzoyloxy)-2,12-dihydroxy-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-(acetyloxy)-7-(benzoyloxy)-9,10-dihydroxy-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-(acetyloxy)-7-(benzoyloxy)octahydro-9,10-dihydroxy-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)-5-acétoxy-4-(benzoyloxy)-2,12-dihydroxy-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]
CHEMBL233280
furan-2-carboxylic acid (1S,2R,4S,5R,6R,7S,9R,12R)-5-acetoxy-4-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-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: 1.4±0.1 g/cm3
Boiling Point: 655.8±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: 350.4±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 136.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1879.70
ACD/KOC (pH 5.5): 7676.97
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1879.70
ACD/KOC (pH 7.4): 7676.96
Polar Surface Area: 142 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 398.8±5.0 cm3

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