ChemSpider 2D Image | (1S,2S,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-2-hydroxy-12-[(4-methoxybenzoyl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl 2-furoate | C32H38O12

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

  • Molecular FormulaC32H38O12
  • Average mass614.637 Da
  • Monoisotopic mass614.236328 Da
  • ChemSpider ID9459969

  • 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)-4,5-Diacetoxy-2-hydroxy-12-[(4-methoxybenzoyl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl 2-furoate [ACD/IUPAC Name]
(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-2-hydroxy-12-[(4-methoxybenzoyl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-2-furoat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid, (3R,5S,5aR,6R,7S,9S,9aS,10R)-6,7-bis(acetyloxy)octahydro-9-hydroxy-10-[(4-methoxybenzoyl)oxy]-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester [ACD/Index Name]
2-Furoate de (1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacétoxy-2-hydroxy-12-[(4-méthoxybenzoyl)oxy]-2,6,10,10-tétraméthyl-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: 1.3±0.1 g/cm3
Boiling Point: 684.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 367.5±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 152.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5338.50
ACD/KOC (pH 5.5): 16206.12
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5338.49
ACD/KOC (pH 7.4): 16206.11
Polar Surface Area: 157 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 457.8±5.0 cm3

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