ChemSpider 2D Image | (1R,3aS,4E,6Z,8S,8aR,9S,12aS,13S,13aS)-13a-Hydroxy-5-(methoxymethyl)-1,8a-dimethyl-12-methylene-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl triaceta te | C27H36O10

(1R,3aS,4E,6Z,8S,8aR,9S,12aS,13S,13aS)-13a-Hydroxy-5-(methoxymethyl)-1,8a-dimethyl-12-methylene-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl triaceta te

  • Molecular FormulaC27H36O10
  • Average mass520.569 Da
  • Monoisotopic mass520.230835 Da
  • ChemSpider ID32674817

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3aS,4E,6Z,8S,8aR,9S,12aS,13S,13aS)-13a-Hydroxy-5-(methoxymethyl)-1,8a-dimethyl-12-methylen-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl-triacetat [German] [ACD/IUPAC Name]
(1R,3aS,4E,6Z,8S,8aR,9S,12aS,13S,13aS)-13a-Hydroxy-5-(methoxymethyl)-1,8a-dimethyl-12-methylene-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl triaceta te [ACD/IUPAC Name]
Benzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one, 8,9,13-tris(acetyloxy)-3a,8,8a,9,10,11,12,12a,13,13a-decahydro-13a-hydroxy-5-(methoxymethyl)-1,8a-dimethyl-12-methylene-, (1R,3aS,4E,6Z,8S,8aR,9S,12aS,13S,13 aS)- [ACD/Index Name]
Triacétate de (1R,3aS,4E,6Z,8S,8aR,9S,12aS,13S,13aS)-13a-hydroxy-5-(méthoxyméthyl)-1,8a-diméthyl-12-méthylène-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodécahydrobenzo[4,5]cyclodéca[1,2-b]furane-8,9,13 -triyle [French] [ACD/IUPAC Name]
fragilisinin E

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

Density: 1.3±0.1 g/cm3
Boiling Point: 582.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.0±6.0 kJ/mol
Flash Point: 183.4±23.6 °C
Index of Refraction: 1.542
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.28
ACD/KOC (pH 5.5): 463.96
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.28
ACD/KOC (pH 7.4): 463.92
Polar Surface Area: 135 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 415.2±5.0 cm3

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