ChemSpider 2D Image | (1S,2S,3S,4R,5R,6S,7S,9R,12R)-3,4,7,12-Tetraacetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0~1,6~]dodec-5-yl benzoate | C32H38O15

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

  • Molecular FormulaC32H38O15
  • Average mass662.635 Da
  • Monoisotopic mass662.221069 Da
  • ChemSpider ID9460281

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2S,3S,4R,5R,6S,7S,9R,12R)-3,4,7,12-Tetraacetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodec-5-yl benzoate [ACD/IUPAC Name]
(1S,2S,3S,4R,5R,6S,7S,9R,12R)-3,4,7,12-Tetraacetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodec-5-yl-benzoat [German] [ACD/IUPAC Name]
(3R,5S,5aS,6R,7R,8S,9S,9aS,10R)-5,7,8,10-tetrakis(acetyloxy)-5a-[(acetyloxy)methyl]-9-hydroxy-2,2,9-trimethyl-4-oxooctahydro-2H-3,9a-methano-1-benzoxepin-6-yl benzoate
4H-3,9a-Methano-1-benzoxepin-4-one, 5,7,8,10-tetrakis(acetyloxy)-5a-[(acetyloxy)methyl]-6-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-, (3R,5S,5aS,6R,7R,8S,9S,9aS,10R)- [ACD/Index Name]
Benzoate de (1S,2S,3S,4R,5R,6S,7S,9R,12R)-3,4,7,12-tétraacétoxy-6-(acétoxyméthyl)-2-hydroxy-2,10,10-triméthyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodéc-5-yle [French] [ACD/IUPAC Name]
Benzoic acid (1S,2S,3S,4R,5R,6S,7S,9R,12R)-3,4,7,12-tetraacetoxy-6-acetoxymethyl-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-5-yl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 695.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 213.2±25.0 °C
Index of Refraction: 1.563
Molar Refractivity: 155.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1416.66
ACD/KOC (pH 5.5): 6270.09
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1416.64
ACD/KOC (pH 7.4): 6270.02
Polar Surface Area: 204 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 478.5±5.0 cm3

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