ChemSpider 2D Image | Methyl (1R,3aS,4E,8S,8aR,9S,12aS,13S,13aS)-8,9,13-triacetoxy-13a-hydroxy-1,8a-dimethyl-12-methylene-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-5-carboxyl ate | C27H36O11

Methyl (1R,3aS,4E,8S,8aR,9S,12aS,13S,13aS)-8,9,13-triacetoxy-13a-hydroxy-1,8a-dimethyl-12-methylene-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-5-carboxyl ate

  • Molecular FormulaC27H36O11
  • Average mass536.568 Da
  • Monoisotopic mass536.225769 Da
  • ChemSpider ID30770966

  • 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,8S,8aR,9S,12aS,13S,13aS)-8,9,13-Triacétoxy-13a-hydroxy-1,8a-diméthyl-12-méthylène-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tétradécahydrobenzo[4,5]cyclodéca[1,2-b]furane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[4,5]cyclodeca[1,2-b]furan-5-carboxylic acid, 8,9,13-tris(acetyloxy)-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-13a-hydroxy-1,8a-dimethyl-12-methylene-2-oxo-, methyl ester, (1R,3aS,4E,8 S,8aR,9S,12aS,13S,13aS)- [ACD/Index Name]
Methyl (1R,3aS,4E,8S,8aR,9S,12aS,13S,13aS)-8,9,13-triacetoxy-13a-hydroxy-1,8a-dimethyl-12-methylene-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-5-carboxyl ate [ACD/IUPAC Name]
Methyl-(1R,3aS,4E,8S,8aR,9S,12aS,13S,13aS)-8,9,13-triacetoxy-13a-hydroxy-1,8a-dimethyl-12-methylen-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-5-carboxyla t [German] [ACD/IUPAC Name]
frajunolide Q

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

Density: 1.3±0.1 g/cm3
Boiling Point: 594.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.6±6.0 kJ/mol
Flash Point: 186.8±23.6 °C
Index of Refraction: 1.538
Molar Refractivity: 130.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.99
ACD/KOC (pH 5.5): 750.48
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.99
ACD/KOC (pH 7.4): 750.42
Polar Surface Area: 152 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 418.6±5.0 cm3

Click to predict properties on the Chemicalize site


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