ChemSpider 2D Image | (2S,3S,3aS,5aS,7R,9R,12E,13aS,13bR)-12-[Ethoxy(hydroxy)methylene]-3,7,9-tris(methoxymethoxy)-2-methyl-1,2,3,3a,5a,6,7,8,9,10,12,13,13a,13b-tetradecahydro-11H-cyclodeca[e]inden-11-one | C27H44O9

(2S,3S,3aS,5aS,7R,9R,12E,13aS,13bR)-12-[Ethoxy(hydroxy)methylene]-3,7,9-tris(methoxymethoxy)-2-methyl-1,2,3,3a,5a,6,7,8,9,10,12,13,13a,13b-tetradecahydro-11H-cyclodeca[e]inden-11-one

  • Molecular FormulaC27H44O9
  • Average mass512.633 Da
  • Monoisotopic mass512.298523 Da
  • ChemSpider ID9987903
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2S,3S,3aS,5aS,7R,9R,12E,13aS,13bR)-12-[Ethoxy(hydroxy)methylen]-3,7,9-tris(methoxymethoxy)-2-methyl-1,2,3,3a,5a,6,7,8,9,10,12,13,13a,13b-tetradecahydro-11H-cyclodeca[e]inden-11-on [German] [ACD/IUPAC Name]
(2S,3S,3aS,5aS,7R,9R,12E,13aS,13bR)-12-[Ethoxy(hydroxy)methylene]-3,7,9-tris(methoxymethoxy)-2-methyl-1,2,3,3a,5a,6,7,8,9,10,12,13,13a,13b-tetradecahydro-11H-cyclodeca[e]inden-11-one [ACD/IUPAC Name]
(2S,3S,3aS,5aS,7R,9R,12E,13aS,13bR)-12-[Éthoxy(hydroxy)méthylène]-3,7,9-tris(méthoxyméthoxy)-2-méthyl-1,2,3,3a,5a,6,7,8,9,10,12,13,13a,13b-tétradécahydro-11H-cyclodéca[e]indén-11-one [French] [ACD/IUPAC Name]
11H-Cyclodec[e]inden-11-one, 12-(ethoxyhydroxymethylene)-1,2,3,3a,5a,6,7,8,9,10,12,13,13a,13b-tetradecahydro-3,7,9-tris(methoxymethoxy)-2-methyl-, (2S,3S,3aS,5aS,7R,9R,12E,13aS,13bR)- [ACD/Index 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: 575.7±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: 178.5±23.6 °C
Index of Refraction: 1.518
Molar Refractivity: 134.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 9.58
ACD/KOC (pH 5.5): 88.82
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.53
Polar Surface Area: 102 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 441.9±5.0 cm3

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