ChemSpider 2D Image | Methyl {(1R,2S,3R)-3-acetoxy-2-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacetoxy-3-(3-furyl)-3a-methyl-7-methyleneoctahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohexyl}acetate | C33H42O11

Methyl {(1R,2S,3R)-3-acetoxy-2-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacetoxy-3-(3-furyl)-3a-methyl-7-methyleneoctahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohexyl}acetate

  • Molecular FormulaC33H42O11
  • Average mass614.680 Da
  • Monoisotopic mass614.272705 Da
  • ChemSpider ID29784801

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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{(1R,2S,3R)-3-Acétoxy-2-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacétoxy-3-(3-furyl)-3a-méthyl-7-méthylèneoctahydroindéno[1,7a-b]oxirén-6-yl]-2,6,6-triméthyl-5-oxocyclohexyl}acétate de méthyle [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, 3-(acetyloxy)-2-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-bis(acetyloxy)-3-(3-furanyl)octahydro-3a-methyl-7-methyleneindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxo-, methyl ester, (1R,2 S,3R)- [ACD/Index Name]
Methyl {(1R,2S,3R)-3-acetoxy-2-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacetoxy-3-(3-furyl)-3a-methyl-7-methyleneoctahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohexyl}acetate [ACD/IUPAC Name]
Methyl-{(1R,2S,3R)-3-acetoxy-2-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacetoxy-3-(3-furyl)-3a-methyl-7-methylenoctahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohexyl}acetat [German] [ACD/IUPAC Name]
turrapubin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 643.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.7±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 154.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 119.06
ACD/KOC (pH 5.5): 1065.20
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 119.06
ACD/KOC (pH 7.4): 1065.20
Polar Surface Area: 148 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 483.7±5.0 cm3

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