ChemSpider 2D Image | (1aR,3R,3aR,4R,4aR,9R,9aR,10aS)-9-[(3R)-2,2-Dimethyl-5-oxotetrahydro-3-furanyl]-3a,9-dimethyl-10-methylene-6-oxo-3-(2-oxo-2,5-dihydro-3-furanyl)-1a,2,3,3a,4,4a,6,9,9a,10-decahydrooxireno[1,7a]indeno[5 ,6-b]oxepin-4-yl acetate | C28H32O9

(1aR,3R,3aR,4R,4aR,9R,9aR,10aS)-9-[(3R)-2,2-Dimethyl-5-oxotetrahydro-3-furanyl]-3a,9-dimethyl-10-methylene-6-oxo-3-(2-oxo-2,5-dihydro-3-furanyl)-1a,2,3,3a,4,4a,6,9,9a,10-decahydrooxireno[1,7a]indeno[5 ,6-b]oxepin-4-yl acetate

  • Molecular FormulaC28H32O9
  • Average mass512.548 Da
  • Monoisotopic mass512.204651 Da
  • ChemSpider ID9235466

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1aR,3R,3aR,4R,4aR,9R,9aR,10aS)-9-[(3R)-2,2-Dimethyl-5-oxotetrahydro-3-furanyl]-3a,9-dimethyl-10-methylen-6-oxo-3-(2-oxo-2,5-dihydro-3-furanyl)-1a,2,3,3a,4,4a,6,9,9a,10-decahydrooxireno[1,7a]indeno[5, 6-b]oxepin-4-yl-acetat [German] [ACD/IUPAC Name]
(1aR,3R,3aR,4R,4aR,9R,9aR,10aS)-9-[(3R)-2,2-Dimethyl-5-oxotetrahydro-3-furanyl]-3a,9-dimethyl-10-methylene-6-oxo-3-(2-oxo-2,5-dihydro-3-furanyl)-1a,2,3,3a,4,4a,6,9,9a,10-decahydrooxireno[1,7a]indeno[5 ,6-b]oxepin-4-yl acetate [ACD/IUPAC Name]
Acétate de (1aR,3R,3aR,4R,4aR,9R,9aR,10aS)-9-[(3R)-2,2-diméthyl-5-oxotétrahydro-3-furanyl]-3a,9-diméthyl-10-méthylène-6-oxo-3-(2-oxo-2,5-dihydro-3-furanyl)-1a,2,3,3a,4,4a,6,9,9a,10-décahydrooxiréno[1, 7a]indéno[5,6-b]oxépin-4-yle [French] [ACD/IUPAC Name]
Oxireno[1,7a]indeno[5,6-b]oxepin-6(9H)-one, 4-(acetyloxy)-3-(2,5-dihydro-2-oxo-3-furanyl)-1a,2,3,3a,4,4a,9a,10-octahydro-3a,9-dimethyl-10-methylene-9-[(3R)-tetrahydro-2,2-dimethyl-5-oxo-3-furanyl]-, ( 1aR,3R,3aR,4R,4aR,9R,9aR,10aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 721.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 305.6±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 127.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.45
ACD/KOC (pH 5.5): 173.72
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.45
ACD/KOC (pH 7.4): 173.72
Polar Surface Area: 118 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 378.5±5.0 cm3

Click to predict properties on the Chemicalize site


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