ChemSpider 2D Image | (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-12-yl 2-furoate | C31H36O10

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

  • Molecular FormulaC31H36O10
  • Average mass568.612 Da
  • Monoisotopic mass568.230835 Da
  • ChemSpider ID8920932

  • 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-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-12-yl 2-furoate [ACD/IUPAC Name]
(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-12-yl-2-furoat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid, (3R,5S,5aR,6R,7S,9R,9aS,10R)-6,7-bis(acetyloxy)-5-(benzoyloxy)octahydro-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-10-yl ester [ACD/Index Name]
2-Furoate de (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacétoxy-7-(benzoyloxy)-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-12-yle [French] [ACD/IUPAC Name]
(3R,5S,5aR,6R,7S,9R,9aS,10R)-6,7-bis(acetyloxy)-5-(benzoyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepin-10-yl furan-2-carboxylate
1β,2β-diacetoxy-6α-furoyloxy-9α-benzoyloxydihydro-β-agarofuran

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.5±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 144.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26570.92
ACD/KOC (pH 5.5): 51118.16
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26570.92
ACD/KOC (pH 7.4): 51118.16
Polar Surface Area: 128 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 439.3±5.0 cm3

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