ChemSpider 2D Image | (1R,3aS,4E,6Z,8S,8aS,9R,10S,11R,12R,12aS,13S,13aS)-13-Acetoxy-8,13a-dihydroxy-5-(hydroxymethyl)-1,8a,12-trimethyl-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2- b]furan-11-yl butanoate | C26H36O10

(1R,3aS,4E,6Z,8S,8aS,9R,10S,11R,12R,12aS,13S,13aS)-13-Acetoxy-8,13a-dihydroxy-5-(hydroxymethyl)-1,8a,12-trimethyl-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2- b]furan-11-yl butanoate

  • Molecular FormulaC26H36O10
  • Average mass508.558 Da
  • Monoisotopic mass508.230835 Da
  • ChemSpider ID44210866

  • 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

(1R,3aS,4E,6Z,8S,8aS,9R,10S,11R,12R,12aS,13S,13aS)-13-Acetoxy-8,13a-dihydroxy-5-(hydroxymethyl)-1,8a,12-trimethyl-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2- b]furan-11-yl butanoate [ACD/IUPAC Name]
(1R,3aS,4E,6Z,8S,8aS,9R,10S,11R,12R,12aS,13S,13aS)-13-Acetoxy-8,13a-dihydroxy-5-(hydroxymethyl)-1,8a,12-trimethyl-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydro-9,10-epoxybenzo[4,5]cyclodeca[1,2- b]furan-11-yl-butanoat [German] [ACD/IUPAC Name]
Butanoate de (1R,3aS,4E,6Z,8S,8aS,9R,10S,11R,12R,12aS,13S,13aS)-13-acétoxy-8,13a-dihydroxy-5-(hydroxyméthyl)-1,8a,12-triméthyl-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodécahydro-9,10-époxybenzo[4,5]c yclodéca[1,2-b]furan-11-yle [French] [ACD/IUPAC Name]
Butanoic acid, (1R,3aS,4E,6Z,8S,8aS,9R,10S,11R,12R,12aS,13S,13aS)-13-(acetyloxy)-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydro-8,13a-dihydroxy-5-(hydroxymethyl)-1,8a,12-trimethyl-2-oxo-9,10-epoxybenzo [4,5]cyclodeca[1,2-b]furan-11-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 648.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.4±6.0 kJ/mol
Flash Point: 211.9±25.0 °C
Index of Refraction: 1.577
Molar Refractivity: 125.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.27
ACD/KOC (pH 5.5): 81.24
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.27
ACD/KOC (pH 7.4): 81.23
Polar Surface Area: 152 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 378.8±5.0 cm3

Click to predict properties on the Chemicalize site


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