ChemSpider 2D Image | (1R,2S,4S,4aR,5S,7R,8Z,9aS,11aR,12aR,13S,13aS)-4,7,13-Triacetoxy-1,4a,8,11a-tetramethyl-11-oxo-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodecahydro-1H-1,2-epoxybenzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-5-yl bu tyrate | C30H40O12

(1R,2S,4S,4aR,5S,7R,8Z,9aS,11aR,12aR,13S,13aS)-4,7,13-Triacetoxy-1,4a,8,11a-tetramethyl-11-oxo-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodecahydro-1H-1,2-epoxybenzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-5-yl bu tyrate

  • Molecular FormulaC30H40O12
  • Average mass592.631 Da
  • Monoisotopic mass592.251953 Da
  • ChemSpider ID24687742

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2S,4S,4aR,5S,7R,8Z,9aS,11aR,12aR,13S,13aS)-4,7,13-Triacetoxy-1,4a,8,11a-tetramethyl-11-oxo-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodecahydro-1H-1,2-epoxybenzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-5-yl bu tyrate [ACD/IUPAC Name]
(1R,2S,4S,4aR,5S,7R,8Z,9aS,11aR,12aR,13S,13aS)-4,7,13-Triacetoxy-1,4a,8,11a-tetramethyl-11-oxo-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodecahydro-1H-1,2-epoxybenzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-5-ylbut yrat [German] [ACD/IUPAC Name]
Butanoate de (1R,2S,4S,4aR,5S,7R,8Z,9aS,11aR,12aR,13S,13aS)-4,7,13-triacétoxy-1,4a,8,11a-tétraméthyl-11-oxo-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodécahydro-1H-1,2-époxybenzo[4,5]cyclodéca[1,2-b]oxiréno[c] furan-5-yle [French] [ACD/IUPAC Name]
Butanoic acid, (1R,2S,4S,4aR,5S,7R,8Z,9aS,11aR,12aR,13S,13aS)-4,7,13-tris(acetyloxy)-2,3,4,4a,5,6,7,9a,11,11a,13,13a-dodecahydro-1,4a,8,11a-tetramethyl-11-oxo-1,2-epoxy-1H-benzo[4,5]cyclodec[1,2-b]oxi reno[c]furan-5-yl ester [ACD/Index 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: 644.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 268.2±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.83
ACD/KOC (pH 5.5): 579.23
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.83
ACD/KOC (pH 7.4): 579.23
Polar Surface Area: 157 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 450.2±5.0 cm3

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