ChemSpider 2D Image | (1S,3aS,4Z,6R,8S,8aS,11R,12S,12aS,13R,13aS)-8,13-Diacetoxy-1,11,12,13a-tetrahydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-6-yl butyrat
e | C28H40O12

(1S,3aS,4Z,6R,8S,8aS,11R,12S,12aS,13R,13aS)-8,13-Diacetoxy-1,11,12,13a-tetrahydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-6-yl butyrat e

  • Molecular FormulaC28H40O12
  • Average mass568.610 Da
  • Monoisotopic mass568.251953 Da
  • ChemSpider ID9517028
  • 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

(1S,3aS,4Z,6R,8S,8aS,11R,12S,12aS,13R,13aS)-8,13-Diacetoxy-1,11,12,13a-tetrahydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-6-yl butyrat e [ACD/IUPAC Name]
(1S,3aS,4Z,6R,8S,8aS,11R,12S,12aS,13R,13aS)-8,13-Diacetoxy-1,11,12,13a-tetrahydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,11,12,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-6-ylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (1S,3aS,4Z,6R,8S,8aS,11R,12S,12aS,13R,13aS)-8,13-bis(acetyloxy)-1,2,3a,6,7,8,8a,11,12,12a,13,13a-dodecahydro-1,11,12,13a-tetrahydroxy-1,5,8a,12-tetramethyl-2-oxobenzo[4,5]cyclodeca[1,2- b]furan-6-yl ester [ACD/Index Name]
Butyrate de (1S,3aS,4Z,6R,8S,8aS,11R,12S,12aS,13R,13aS)-8,13-diacétoxy-1,11,12,13a-tétrahydroxy-1,5,8a,12-tétraméthyl-2-oxo-1,2,3a,6,7,8,8a,11,12,12a,13,13a-dodécahydrobenzo[4,5]cyclodéca[1,2-b]furan- 6-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.5±6.0 kJ/mol
Flash Point: 206.1±25.0 °C
Index of Refraction: 1.570
Molar Refractivity: 138.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.94
ACD/KOC (pH 5.5): 180.17
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.94
ACD/KOC (pH 7.4): 180.11
Polar Surface Area: 186 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 422.6±5.0 cm3

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