ChemSpider 2D Image | (1S,2S,3S,4R,5R,6R,7S,8S,9S,12R)-3,4,7,8-Tetraacetoxy-6-(acetoxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-5-yl 3-furoate | C30H38O16

(1S,2S,3S,4R,5R,6R,7S,8S,9S,12R)-3,4,7,8-Tetraacetoxy-6-(acetoxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-5-yl 3-furoate

  • Molecular FormulaC30H38O16
  • Average mass654.613 Da
  • Monoisotopic mass654.216003 Da
  • ChemSpider ID9344843

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2S,3S,4R,5R,6R,7S,8S,9S,12R)-3,4,7,8-Tetraacetoxy-6-(acetoxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-5-yl 3-furoate [ACD/IUPAC Name]
(1S,2S,3S,4R,5R,6R,7S,8S,9S,12R)-3,4,7,8-Tetraacetoxy-6-(acetoxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-5-yl-3-furoat [German] [ACD/IUPAC Name]
3-Furancarboxylic acid, (3S,4S,5S,5aR,6R,7R,8S,9S,9aS,10R)-4,5,7,8-tetrakis(acetyloxy)-5a-[(acetyloxy)methyl]octahydro-9,10-dihydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester [ACD/Index Name]
3-Furoate de (1S,2S,3S,4R,5R,6R,7S,8S,9S,12R)-3,4,7,8-tétraacétoxy-6-(acétoxyméthyl)-2,12-dihydroxy-2,10,10-triméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-5-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: 687.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 369.6±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 149.3±0.4 cm3
#H bond acceptors: 16
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 285.48
ACD/KOC (pH 5.5): 1992.10
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 285.48
ACD/KOC (pH 7.4): 1992.07
Polar Surface Area: 221 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 462.1±5.0 cm3

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