ChemSpider 2D Image | (1R,3aR,4S,8S,8aR,9S,12S,12aS,13S,13aR)-9,13-Diacetoxy-4-chloro-13a-hydroxy-1,8a-dimethyl-5-methylene-2-oxotetradecahydro-2H-spiro[benzo[4,5]cyclodeca[1,2-b]furan-12,2'-oxiran]-8-yl 2-methylpropanoate | C28H39ClO10

(1R,3aR,4S,8S,8aR,9S,12S,12aS,13S,13aR)-9,13-Diacetoxy-4-chloro-13a-hydroxy-1,8a-dimethyl-5-methylene-2-oxotetradecahydro-2H-spiro[benzo[4,5]cyclodeca[1,2-b]furan-12,2'-oxiran]-8-yl 2-methylpropanoate

  • Molecular FormulaC28H39ClO10
  • Average mass571.056 Da
  • Monoisotopic mass570.223145 Da
  • ChemSpider ID24717005
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1R,3aR,4S,8S,8aR,9S,12S,12aS,13S,13aR)-9,13-Diacetoxy-4-chloro-13a-hydroxy-1,8a-dimethyl-5-methylene-2-oxotetradecahydro-2H-spiro[benzo[4,5]cyclodeca[1,2-b]furan-12,2'-oxiran]-8-yl 2-methylpropanoate [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (1R,3aR,4S,8S,8aR,9S,12S,12aS,13S,13aR)-9,13-bis(acetyloxy)-4-chlorotetradecahydro-13a-hydroxy-1,8a-dimethyl-5-methylene-2-oxospiro[benzo[4,5]cyclodeca[1,2-b]furan-12(2H),2' -oxiran]-8-yl ester [ACD/Index Name]
juncenolide A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.4±6.0 kJ/mol
Flash Point: 333.2±31.5 °C
Index of Refraction: 1.544
Molar Refractivity: 138.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.06
ACD/KOC (pH 5.5): 787.45
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.05
ACD/KOC (pH 7.4): 787.34
Polar Surface Area: 138 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 438.8±5.0 cm3

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