ChemSpider 2D Image | Ethyl (2S,3S,3aS,5aS,7R,9S,11S,12Z,13aS,13bR)-11-hydroxy-3,7,9-tris(methoxymethoxy)-2-methyl-2,3,3a,5a,6,7,8,9,10,11,13a,13b-dodecahydro-1H-cyclodeca[e]indene-12-carboxylate | C27H44O9

Ethyl (2S,3S,3aS,5aS,7R,9S,11S,12Z,13aS,13bR)-11-hydroxy-3,7,9-tris(methoxymethoxy)-2-methyl-2,3,3a,5a,6,7,8,9,10,11,13a,13b-dodecahydro-1H-cyclodeca[e]indene-12-carboxylate

  • Molecular FormulaC27H44O9
  • Average mass512.633 Da
  • Monoisotopic mass512.298523 Da
  • ChemSpider ID9299223

  • 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

(2S,3S,3aS,5aS,7R,9S,11S,12Z,13aS,13bR)-11-Hydroxy-3,7,9-tris(méthoxyméthoxy)-2-méthyl-2,3,3a,5a,6,7,8,9,10,11,13a,13b-dodécahydro-1H-cyclodéca[e]indène-12-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Cyclodec[e]indene-12-carboxylic acid, 2,3,3a,5a,6,7,8,9,10,11,13a,13b-dodecahydro-11-hydroxy-3,7,9-tris(methoxymethoxy)-2-methyl-, ethyl ester, (2S,3S,3aS,5aS,7R,9S,11S,12Z,13aS,13bR)- [ACD/Index Name]
Ethyl (2S,3S,3aS,5aS,7R,9S,11S,12Z,13aS,13bR)-11-hydroxy-3,7,9-tris(methoxymethoxy)-2-methyl-2,3,3a,5a,6,7,8,9,10,11,13a,13b-dodecahydro-1H-cyclodeca[e]indene-12-carboxylate [ACD/IUPAC Name]
Ethyl-(2S,3S,3aS,5aS,7R,9S,11S,12Z,13aS,13bR)-11-hydroxy-3,7,9-tris(methoxymethoxy)-2-methyl-2,3,3a,5a,6,7,8,9,10,11,13a,13b-dodecahydro-1H-cyclodeca[e]inden-12-carboxylat [German] [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: 575.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.0±6.0 kJ/mol
Flash Point: 178.4±23.6 °C
Index of Refraction: 1.518
Molar Refractivity: 134.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.87
ACD/KOC (pH 5.5): 1189.27
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.87
ACD/KOC (pH 7.4): 1189.27
Polar Surface Area: 102 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 442.7±5.0 cm3

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