ChemSpider 2D Image | (1S,2R,5S,6S,7S,9S)-2,6,10,10-Tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-5,7-diyl di(3-furoate) | C25H30O7

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

  • Molecular FormulaC25H30O7
  • Average mass442.501 Da
  • Monoisotopic mass442.199158 Da
  • ChemSpider ID57641903
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,2R,5S,6S,7S,9S)-2,6,10,10-Tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5,7-diyl-di(3-furoat) [German] [ACD/IUPAC Name]
(1S,2R,5S,6S,7S,9S)-2,6,10,10-Tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-5,7-diyl di(3-furoate) [ACD/IUPAC Name]
3-Furancarboxylic acid, (3S,5S,5aS,6S,9R,9aS)-octahydro-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-5,6-diyl ester [ACD/Index Name]
Di(3-furoate) de (1S,2R,5S,6S,7S,9S)-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodécane-5,7-diyle [French] [ACD/IUPAC Name]
1[α],9[β]-Difuranoyloxydihydro-[β]-agarofuran
1231761-71-9 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 522.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.6±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 114.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11599.59
ACD/KOC (pH 5.5): 28243.39
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11599.59
ACD/KOC (pH 7.4): 28243.39
Polar Surface Area: 88 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 350.9±5.0 cm3

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