ChemSpider 2D Image | Methyl {(3R,4R)-4-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacetoxy-3a-methyl-7-methylene-3-(5-oxo-2,5-dihydro-3-furanyl)octahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydro-3-oxepinyl}
acetate | C31H38O11

Methyl {(3R,4R)-4-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacetoxy-3a-methyl-7-methylene-3-(5-oxo-2,5-dihydro-3-furanyl)octahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydro-3-oxepinyl} acetate

  • Molecular FormulaC31H38O11
  • Average mass586.627 Da
  • Monoisotopic mass586.241394 Da
  • ChemSpider ID31123077
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

{(3R,4R)-4-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-Diacétoxy-3a-méthyl-7-méthylène-3-(5-oxo-2,5-dihydro-3-furanyl)octahydroindéno[1,7a-b]oxirén-6-yl]-2,2,4-triméthyl-7-oxo-2,3,4,7-tétrahydro-3-oxépinyl}acétate de méthyle [French] [ACD/IUPAC Name]
3-Oxepinacetic acid, 4-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-bis(acetyloxy)-3-(2,5-dihydro-5-oxo-3-furanyl)octahydro-3a-methyl-7-methyleneindeno[1,7a-b]oxiren-6-yl]-2,3,4,7-tetrahydro-2,2,4-trimethyl-7-oxo-, methyl ester, (3R,4R)- [ACD/Index Name]
Methyl {(3R,4R)-4-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacetoxy-3a-methyl-7-methylene-3-(5-oxo-2,5-dihydro-3-furanyl)octahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydro-3-oxepinyl} acetate [ACD/IUPAC Name]
Methyl-{(3R,4R)-4-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacetoxy-3a-methyl-7-methylen-3-(5-oxo-2,5-dihydro-3-furanyl)octahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydro-3-oxepinyl}a cetat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 701.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 292.0±32.9 °C
Index of Refraction: 1.563
Molar Refractivity: 145.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 41.00
ACD/KOC (pH 5.5): 496.68
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 41.00
ACD/KOC (pH 7.4): 496.68
Polar Surface Area: 144 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 448.1±5.0 cm3

Click to predict properties on the Chemicalize site






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