ChemSpider 2D Image | (1R,2R,4aS,5S,7S,8Z,9aS,11aR,12aS,13R,13aS)-5,7,13-Triacetoxy-1-hydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-2-yl butyrate | C30H40O12

(1R,2R,4aS,5S,7S,8Z,9aS,11aR,12aS,13R,13aS)-5,7,13-Triacetoxy-1-hydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-2-yl butyrate

  • Molecular FormulaC30H40O12
  • Average mass592.631 Da
  • Monoisotopic mass592.251953 Da
  • ChemSpider ID8874038

  • 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,2R,4aS,5S,7S,8Z,9aS,11aR,12aS,13R,13aS)-5,7,13-Triacetoxy-1-hydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-2-yl butyrate [ACD/IUPAC Name]
(1R,2R,4aS,5S,7S,8Z,9aS,11aR,12aS,13R,13aS)-5,7,13-Triacetoxy-1-hydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-2-ylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (1R,2R,4aS,5S,7S,8Z,9aS,11aR,12aS,13R,13aS)-5,7,13-tris(acetyloxy)-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1-hydroxy-1,4a,8,11a-tetramethyl-11-oxo-1H-benzo[4,5]cyclodec[1,2-b]oxireno[c]fu ran-2-yl ester [ACD/Index Name]
Butyrate de (1R,2R,4aS,5S,7S,8Z,9aS,11aR,12aS,13R,13aS)-5,7,13-triacétoxy-1-hydroxy-1,4a,8,11a-tétraméthyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-décahydro-1H-benzo[4,5]cyclodéca[1,2-b]oxiréno[c]furan-2-y le [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: 647.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±6.0 kJ/mol
Flash Point: 200.7±25.0 °C
Index of Refraction: 1.553
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 64.84
ACD/KOC (pH 5.5): 689.51
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.84
ACD/KOC (pH 7.4): 689.51
Polar Surface Area: 164 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 452.9±5.0 cm3

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