ChemSpider 2D Image | (1R,3aS,4Z,8S,8aS,9S,11R,12S,12aS,13S,13aS)-9,13-Diacetoxy-13a-hydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-11,12-epoxybenzo[4,5]cyclodeca[1,2-b]furan-8-yl butyrate | C28H40O10

(1R,3aS,4Z,8S,8aS,9S,11R,12S,12aS,13S,13aS)-9,13-Diacetoxy-13a-hydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-11,12-epoxybenzo[4,5]cyclodeca[1,2-b]furan-8-yl butyrate

  • Molecular FormulaC28H40O10
  • Average mass536.611 Da
  • Monoisotopic mass536.262146 Da
  • ChemSpider ID9630302

  • 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,4Z,8S,8aS,9S,11R,12S,12aS,13S,13aS)-9,13-Diacetoxy-13a-hydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-11,12-epoxybenzo[4,5]cyclodeca[1,2-b]furan-8-yl butyrate [ACD/IUPAC Name]
(1R,3aS,4Z,8S,8aS,9S,11R,12S,12aS,13S,13aS)-9,13-Diacetoxy-13a-hydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-11,12-epoxybenzo[4,5]cyclodeca[1,2-b]furan-8-ylb utyrat [German] [ACD/IUPAC Name]
Butanoic acid, (1R,3aS,4Z,8S,8aS,9S,11R,12S,12aS,13S,13aS)-9,13-bis(acetyloxy)-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydro-13a-hydroxy-1,5,8a,12-tetramethyl-2-oxo-11,12-epoxybenzo[4,5]cyclode ca[1,2-b]furan-8-yl ester [ACD/Index Name]
Butyrate de (1R,3aS,4Z,8S,8aS,9S,11R,12S,12aS,13S,13aS)-9,13-diacétoxy-13a-hydroxy-1,5,8a,12-tétraméthyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tétradécahydro-11,12-époxybenzo[4,5]cyclodéca[1,2-b ]furan-8-yle [French] [ACD/IUPAC 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: 594.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.6±6.0 kJ/mol
Flash Point: 185.6±23.6 °C
Index of Refraction: 1.542
Molar Refractivity: 133.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.24
ACD/KOC (pH 5.5): 744.98
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.24
ACD/KOC (pH 7.4): 744.93
Polar Surface Area: 138 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 425.0±5.0 cm3

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