ChemSpider 2D Image | (1R,3aS,4Z,7S,8R,8aR,9S,12aS,13S,13aS)-8,9,13-Triacetoxy-13a-hydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-7-yl butyrate | C30H42O11

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

  • Molecular FormulaC30H42O11
  • Average mass578.648 Da
  • Monoisotopic mass578.272705 Da
  • ChemSpider ID35516737

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,3aS,4Z,7S,8R,8aR,9S,12aS,13S,13aS)-8,9,13-Triacetoxy-13a-hydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-7-yl butyrate [ACD/IUPAC Name]
(1R,3aS,4Z,7S,8R,8aR,9S,12aS,13S,13aS)-8,9,13-Triacetoxy-13a-hydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-7-ylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (1R,3aS,4Z,7S,8R,8aR,9S,12aS,13S,13aS)-8,9,13-tris(acetyloxy)-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodecahydro-13a-hydroxy-1,5,8a,12-tetramethyl-2-oxobenzo[4,5]cyclodeca[1,2-b]furan-7-yl est er [ACD/Index Name]
Butyrate de (1R,3aS,4Z,7S,8R,8aR,9S,12aS,13S,13aS)-8,9,13-triacétoxy-13a-hydroxy-1,5,8a,12-tétraméthyl-2-oxo-1,2,3a,6,7,8,8a,9,10,12a,13,13a-dodécahydrobenzo[4,5]cyclodéca[1,2-b]furan-7-yle [French] [ACD/IUPAC 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: 621.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 189.7±25.0 °C
Index of Refraction: 1.535
Molar Refractivity: 144.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 317.26
ACD/KOC (pH 5.5): 2148.40
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 317.23
ACD/KOC (pH 7.4): 2148.22
Polar Surface Area: 152 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 465.5±5.0 cm3

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