ChemSpider 2D Image | (1R,3aS,4E,8S,8aS,9S,11R,12R,12aS,13R,13aR)-5-(Acetoxymethyl)-13,13a-dihydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,11-triyl 
triacetate | C28H40O12

(1R,3aS,4E,8S,8aS,9S,11R,12R,12aS,13R,13aR)-5-(Acetoxymethyl)-13,13a-dihydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,11-triyl triacetate

  • Molecular FormulaC28H40O12
  • Average mass568.610 Da
  • Monoisotopic mass568.251953 Da
  • ChemSpider ID9235975
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1R,3aS,4E,8S,8aS,9S,11R,12R,12aS,13R,13aR)-5-(Acetoxymethyl)-13,13a-dihydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,11-triyl triacetate [ACD/IUPAC Name]
(1R,3aS,4E,8S,8aS,9S,11R,12R,12aS,13R,13aR)-5-(Acetoxymethyl)-13,13a-dihydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,11-triyl- triacetat [German] [ACD/IUPAC Name]
Benzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one, 8,9,11-tris(acetyloxy)-5-[(acetyloxy)methyl]-3a,6,7,8,8a,9,10,11,12,12a,13,13a-dodecahydro-13,13a-dihydroxy-1,8a,12-trimethyl-, (1R,3aS,4E,8S,8aS,9S,11R,12R, 12aS,13R,13aR)- [ACD/Index Name]
Triacétate de (1R,3aS,4E,8S,8aS,9S,11R,12R,12aS,13R,13aR)-5-(acétoxyméthyl)-13,13a-dihydroxy-1,8a,12-triméthyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tétradécahydrobenzo[4,5]cyclodéca[1,2-b]furan e-8,9,11-triyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 650.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 204.2±25.0 °C
Index of Refraction: 1.540
Molar Refractivity: 137.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.51
ACD/KOC (pH 5.5): 258.97
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.51
ACD/KOC (pH 7.4): 258.96
Polar Surface Area: 172 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 438.0±5.0 cm3

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