ChemSpider 2D Image | (5aS,6S,7R,9aS)-6-{2-[(5aS,6S,7S,9aS)-7-Acetoxy-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-7-yl acetate | C34H54O8

(5aS,6S,7R,9aS)-6-{2-[(5aS,6S,7S,9aS)-7-Acetoxy-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-7-yl acetate

  • Molecular FormulaC34H54O8
  • Average mass590.788 Da
  • Monoisotopic mass590.381897 Da
  • ChemSpider ID9203511

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(5aS,6S,7R,9aS)-6-{2-[(5aS,6S,7S,9aS)-7-Acetoxy-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-7-yl acetate [ACD/IUPAC Name]
(5aS,6S,7R,9aS)-6-{2-[(5aS,6S,7S,9aS)-7-Acetoxy-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyl-3-oxodecahydro-1-benzoxepin-7-yl-acetat [German] [ACD/IUPAC Name]
1-Benzoxepin-3(2H)-one, 6,6'-(1,2-ethanediyl)bis[7-(acetyloxy)octahydro-2,2,5a,7-tetramethyl-, (5aS,6S,7S,9aS,5'aS,6'S,7'R,9'aS)- [ACD/Index Name]
Acétate de (5aS,6S,7R,9aS)-6-{2-[(5aS,6S,7S,9aS)-7-acétoxy-2,2,5a,7-tétraméthyl-3-oxodécahydro-1-benzoxépin-6-yl]éthyl}-2,2,5a,7-tétraméthyl-3-oxodécahydro-1-benzoxépin-7-yle [French] [ACD/IUPAC Name]
10-acetoxy-4,21-dioxo-28-hydroraspacioni

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

Density: 1.1±0.1 g/cm3
Boiling Point: 627.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 256.4±31.5 °C
Index of Refraction: 1.517
Molar Refractivity: 158.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3996.52
ACD/KOC (pH 5.5): 13172.78
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3996.52
ACD/KOC (pH 7.4): 13172.78
Polar Surface Area: 105 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 524.4±5.0 cm3

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