ChemSpider 2D Image | (1S,2S,4S,5R,6R,7S,9R,12R)-5-Acetoxy-6-(acetoxymethyl)-12-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl 3-furoate | C31H36O12

(1S,2S,4S,5R,6R,7S,9R,12R)-5-Acetoxy-6-(acetoxymethyl)-12-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl 3-furoate

  • Molecular FormulaC31H36O12
  • Average mass600.610 Da
  • Monoisotopic mass600.220703 Da
  • ChemSpider ID26611706

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,4S,5R,6R,7S,9R,12R)-5-Acetoxy-6-(acetoxymethyl)-12-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl 3-furoate [ACD/IUPAC Name]
(1S,2S,4S,5R,6R,7S,9R,12R)-5-Acetoxy-6-(acetoxymethyl)-12-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-3-furoat [German] [ACD/IUPAC Name]
3-Furancarboxylic acid, (3R,5S,5aR,6R,7S,9S,9aS,10R)-6-(acetyloxy)-5a-[(acetyloxy)methyl]-10-(benzoyloxy)octahydro-7,9-dihydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester [ACD/Index Name]
3-Furoate de (1S,2S,4S,5R,6R,7S,9R,12R)-5-acétoxy-6-(acétoxyméthyl)-12-(benzoyloxy)-2,4-dihydroxy-2,10,10-triméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 681.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 365.9±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 147.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1952.12
ACD/KOC (pH 5.5): 7887.54
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1952.11
ACD/KOC (pH 7.4): 7887.51
Polar Surface Area: 168 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 433.5±5.0 cm3

Click to predict properties on the Chemicalize site


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