ChemSpider 2D Image | fragilolide D | C26H33ClO10

fragilolide D

  • Molecular FormulaC26H33ClO10
  • Average mass540.987 Da
  • Monoisotopic mass540.176208 Da
  • ChemSpider ID10313280

  • 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,3aR,4S,6E,8S,8aR,9S,12R,12aS,13S,13aR)-4-Chloro-13a-hydroxy-1,8a-dimethyl-5-methylene-2-oxo-1,3a,4,5,8,8a,9,10,11,12a,13,13a-dodecahydro-2H-spiro[benzo[4,5]cyclodeca[1,2-b]furan-12,2'-oxirane]-8,9 ,13-triyl triacetate [ACD/IUPAC Name]
fragilolide D
junceellolide C
Spiro[benzo[4,5]cyclodeca[1,2-b]furan-12(2H),2'-oxiran]-2-one, 8,9,13-tris(acetyloxy)-4-chloro-1,3a,4,5,8,8a,9,10,11,12a,13,13a-dodecahydro-13a-hydroxy-1,8a-dimethyl-5-methylene-, (1R,3aR,4S,6E,8S,8aR ,9S,12R,12aS,13S,13aR)- [ACD/Index Name]
(1R,3aR,4S,6E,8S,8aR,9S,12R,12aS,13S,13aR)-4-chloro-13a-hydroxy-1,8a-dimethyl-5-methylidene-2-oxo-1,3a,4,5,8,8a,9,10,11,12a,13,13a-dodecahydro-2H-spiro[benzo[4,5]cyclodeca[1,2-b]furan-12,2'-oxirane]-8,9,13-triyl triacetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL466155/
Junceellolide C, (+)-, (rel)-
junceelolide C
spiro[benzo[4,5]cyclodeca[1,2-b]furan-12(2H),2'-oxiran]-2-one, 8,9,13-tris(acetyloxy)-4-chloro-1,3a,4,5,8,8a,9,10,11,12a,13,13a-dodecahydro-13a-hydroxy-1,8a-dimethyl-5-methylene-, (1R,3aR,4S,6E,8S,8aR,9S,12R,12aS,13S,13aR)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 616.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.9±6.0 kJ/mol
Flash Point: 326.7±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 129.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.43
ACD/KOC (pH 5.5): 280.23
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.43
ACD/KOC (pH 7.4): 280.20
Polar Surface Area: 138 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 399.4±5.0 cm3

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