ChemSpider 2D Image | (1R,3aS,4E,6Z,8S,8aR,9S,11R,12S,12aS,13R,13aS)-8,9,13-Triacetoxy-5-[(butyryloxy)methyl]-12,13a-dihydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b] furan-11-yl octanoate | C38H56O14

(1R,3aS,4E,6Z,8S,8aR,9S,11R,12S,12aS,13R,13aS)-8,9,13-Triacetoxy-5-[(butyryloxy)methyl]-12,13a-dihydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b] furan-11-yl octanoate

  • Molecular FormulaC38H56O14
  • Average mass736.843 Da
  • Monoisotopic mass736.367004 Da
  • ChemSpider ID8684601

  • 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,3aS,4E,6Z,8S,8aR,9S,11R,12S,12aS,13R,13aS)-8,9,13-Triacetoxy-5-[(butyryloxy)methyl]-12,13a-dihydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b] furan-11-yl octanoate [ACD/IUPAC Name]
(1R,3aS,4E,6Z,8S,8aR,9S,11R,12S,12aS,13R,13aS)-8,9,13-Triacetoxy-5-[(butyryloxy)methyl]-12,13a-dihydroxy-1,8a,12-trimethyl-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b] furan-11-yl-octanoat [German] [ACD/IUPAC Name]
Octanoate de (1R,3aS,4E,6Z,8S,8aR,9S,11R,12S,12aS,13R,13aS)-8,9,13-triacétoxy-5-[(butyryloxy)méthyl]-12,13a-dihydroxy-1,8a,12-triméthyl-2-oxo-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodécahydrobenzo[4,5]cyc lodéca[1,2-b]furan-11-yle [French] [ACD/IUPAC Name]
Octanoic acid, (1R,3aS,4E,6Z,8S,8aR,9S,11R,12S,12aS,13R,13aS)-8,9,13-tris(acetyloxy)-1,2,3a,8,8a,9,10,11,12,12a,13,13a-dodecahydro-12,13a-dihydroxy-1,8a,12-trimethyl-2-oxo-5-[(1-oxobutoxy)methyl]benzo [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: 1.2±0.1 g/cm3
Boiling Point: 741.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.4±6.0 kJ/mol
Flash Point: 214.3±26.4 °C
Index of Refraction: 1.537
Molar Refractivity: 185.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5299.49
ACD/KOC (pH 5.5): 16121.26
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5298.69
ACD/KOC (pH 7.4): 16118.83
Polar Surface Area: 198 Å2
Polarizability: 73.6±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 594.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement