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ChemSpider 2D Image | 3-epi-sodwanone K 3-acetate | C32H52O6

3-epi-sodwanone K 3-acetate

  • Molecular FormulaC32H52O6
  • Average mass532.752 Da
  • Monoisotopic mass532.376404 Da
  • ChemSpider ID17214351
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3R,5aS,6R,9aS)-6-{2-[(5aR,6S,7S,9aS)-6-Hydroxy-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a-trimethyl-7-methylendecahydro-1-benzoxepin-3-yl-acetat [German] [ACD/IUPAC Name]
(3R,5aS,6R,9aS)-6-{2-[(5aR,6S,7S,9aS)-6-Hydroxy-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a-trimethyl-7-methylenedecahydro-1-benzoxepin-3-yl acetate [ACD/IUPAC Name]
1-Benzoxepin-3(2H)-one, 6-[2-[(3R,5aS,6R,9aS)-3-(acetyloxy)decahydro-2,2,5a-trimethyl-7-methylene-1-benzoxepin-6-yl]ethyl]octahydro-6-hydroxy-2,2,5a,7-tetramethyl-, (5aR,6S,7S,9aS)- [ACD/Index Name]
3-epi-sodwanone K 3-acetate
Acétate de (3R,5aS,6R,9aS)-6-{2-[(5aR,6S,7S,9aS)-6-hydroxy-2,2,5a,7-tétraméthyl-3-oxodécahydro-1-benzoxépin-6-yl]éthyl}-2,2,5a-triméthyl-7-méthylènedécahydro-1-benzoxépin-3-yle [French] [ACD/IUPAC Name]
(3R,5aS,6R,9aS)-6-{2-[(5aR,6S,7S,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a-trimethyl-7-methylidenedecahydro-1-benzoxepin-3-yl acetate
917910-01-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 599.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.4±6.0 kJ/mol
Flash Point: 180.3±23.6 °C
Index of Refraction: 1.524
Molar Refractivity: 148.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19139.72
ACD/KOC (pH 5.5): 40419.97
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19139.72
ACD/KOC (pH 7.4): 40419.97
Polar Surface Area: 82 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 485.5±5.0 cm3

Click to predict properties on the Chemicalize site






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