ChemSpider 2D Image | (1S,2R,5R,6R,7S,9S)-2,6,10,10-Tetramethyl-4-oxo-11-oxatricyclo[7.2.1.0~1,6~]dodecane-5,7-diyl di(3-furoate) | C25H28O8

(1S,2R,5R,6R,7S,9S)-2,6,10,10-Tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecane-5,7-diyl di(3-furoate)

  • Molecular FormulaC25H28O8
  • Average mass456.485 Da
  • Monoisotopic mass456.178406 Da
  • ChemSpider ID57641901
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,2R,5R,6R,7S,9S)-2,6,10,10-Tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5,7-diyl-di(3-furoat) [German] [ACD/IUPAC Name]
(1S,2R,5R,6R,7S,9S)-2,6,10,10-Tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecane-5,7-diyl di(3-furoate) [ACD/IUPAC Name]
3-Furancarboxylic acid, (3S,5S,5aR,6R,9R,9aS)-octahydro-2,2,5a,9-tetramethyl-7-oxo-2H-3,9a-methano-1-benzoxepin-5,6-diyl ester [ACD/Index Name]
Di(3-furoate) de (1S,2R,5R,6R,7S,9S)-2,6,10,10-tétraméthyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodécane-5,7-diyle [French] [ACD/IUPAC Name]
1[α],9[β]-Difuranoyloxy-2-oxodihydro-[β]-agarofuran
1231761-69-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 556.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.6±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 114.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2003.84
ACD/KOC (pH 5.5): 8036.57
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2003.84
ACD/KOC (pH 7.4): 8036.57
Polar Surface Area: 105 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 347.7±5.0 cm3

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