ChemSpider 2D Image | (2S,3R,4R,10S)-2-[(2R,4R,5R)-2-(4-Methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethyl-5,7,9-trioxo-3-dodecanyl 3-methylbutanoate | C33H50O8

(2S,3R,4R,10S)-2-[(2R,4R,5R)-2-(4-Methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethyl-5,7,9-trioxo-3-dodecanyl 3-methylbutanoate

  • Molecular FormulaC33H50O8
  • Average mass574.745 Da
  • Monoisotopic mass574.350586 Da
  • ChemSpider ID9881603

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(2S,3R,4R,10S)-2-[(2R,4R,5R)-2-(4-Methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethyl-5,7,9-trioxo-3-dodecanyl 3-methylbutanoate [ACD/IUPAC Name]
(2S,3R,4R,10S)-2-[(2R,4R,5R)-2-(4-Methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethyl-5,7,9-trioxo-3-dodecanyl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (2S,3R,4R,10S)-2-[(2R,4R,5R)-2-(4-méthoxyphényl)-5-méthyl-1,3-dioxan-4-yl]-4,6,8,10-tétraméthyl-5,7,9-trioxo-3-dodécanyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1R,2R,8S)-1-[(1S)-1-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]ethyl]-2,4,6,8-tetramethyl-3,5,7-trioxodecyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 650.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 266.6±31.5 °C
Index of Refraction: 1.488
Molar Refractivity: 156.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 8.48
ACD/LogD (pH 5.5): 7.27
ACD/BCF (pH 5.5): 198540.75
ACD/KOC (pH 5.5): 215653.94
ACD/LogD (pH 7.4): 7.27
ACD/BCF (pH 7.4): 196142.64
ACD/KOC (pH 7.4): 213049.13
Polar Surface Area: 105 Å2
Polarizability: 62.0±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 543.1±3.0 cm3

Click to predict properties on the Chemicalize site


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