ChemSpider 2D Image | (1aR,2E,3aR,6R,6aR,7S,7aS,8S,11S,11aR,12R,12aR)-3-Chloro-6a-hydroxy-2-(hydroxymethyl)-6,11a-dimethyl-5-oxo-3a,5,6,6a,7,7a,9,10,11,11a,12,12a-dodecahydro-1aH-spiro[benzo[4,5]oxireno[7,8]cyclodeca[1,2-b ]furan-8,2'-oxirane]-7,11,12-triyl triacetate | C26H33ClO12

(1aR,2E,3aR,6R,6aR,7S,7aS,8S,11S,11aR,12R,12aR)-3-Chloro-6a-hydroxy-2-(hydroxymethyl)-6,11a-dimethyl-5-oxo-3a,5,6,6a,7,7a,9,10,11,11a,12,12a-dodecahydro-1aH-spiro[benzo[4,5]oxireno[7,8]cyclodeca[1,2-b ]furan-8,2'-oxirane]-7,11,12-triyl triacetate

  • Molecular FormulaC26H33ClO12
  • Average mass572.986 Da
  • Monoisotopic mass572.166077 Da
  • ChemSpider ID30770967

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1aR,2E,3aR,6R,6aR,7S,7aS,8S,11S,11aR,12R,12aR)-3-Chloro-6a-hydroxy-2-(hydroxymethyl)-6,11a-dimethyl-5-oxo-3a,5,6,6a,7,7a,9,10,11,11a,12,12a-dodecahydro-1aH-spiro[benzo[4,5]oxireno[7,8]cyclodeca[1,2-b ]furan-8,2'-oxirane]-7,11,12-triyl triacetate [ACD/IUPAC Name]
Spiro[benz[4,5]oxireno[7,8]cyclodeca[1,2-b]furan-8(5H),2'-oxiran]-5-one, 7,11,12-tris(acetyloxy)-3-chloro-1a,3a,6,6a,7,7a,9,10,11,11a,12,12a-dodecahydro-6a-hydroxy-2-(hydroxymethyl)-6,11a-dimethyl-, ( 1aR,2E,3aR,6R,6aR,7S,7aS,8S,11S,11aR,12R,12aR)- [ACD/Index Name]
frajunolide R

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

Density: 1.5±0.1 g/cm3
Boiling Point: 677.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±6.0 kJ/mol
Flash Point: 363.7±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 130.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.90
ACD/KOC (pH 5.5): 124.04
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.90
ACD/KOC (pH 7.4): 124.01
Polar Surface Area: 171 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 388.9±5.0 cm3

Click to predict properties on the Chemicalize site


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