ChemSpider 2D Image | (2S,3S,4R,5R,6S,11R)-8-[(2S)-2-Butanyl]-2-[(2S)-4,6-dimethyl-3,5,7-trioxo-2-nonanyl]-3,5,9,11-tetramethyl-10-oxo-1,7-dioxaspiro[5.5]undec-8-en-4-yl 3-methylbutanoate | C33H52O8

(2S,3S,4R,5R,6S,11R)-8-[(2S)-2-Butanyl]-2-[(2S)-4,6-dimethyl-3,5,7-trioxo-2-nonanyl]-3,5,9,11-tetramethyl-10-oxo-1,7-dioxaspiro[5.5]undec-8-en-4-yl 3-methylbutanoate

  • Molecular FormulaC33H52O8
  • Average mass576.761 Da
  • Monoisotopic mass576.366211 Da
  • ChemSpider ID9709120

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(2S,3S,4R,5R,6S,11R)-8-[(2S)-2-Butanyl]-2-[(2S)-4,6-dimethyl-3,5,7-trioxo-2-nonanyl]-3,5,9,11-tetramethyl-10-oxo-1,7-dioxaspiro[5.5]undec-8-en-4-yl 3-methylbutanoate [ACD/IUPAC Name]
(2S,3S,4R,5R,6S,11R)-8-[(2S)-2-Butanyl]-2-[(2S)-4,6-dimethyl-3,5,7-trioxo-2-nonanyl]-3,5,9,11-tetramethyl-10-oxo-1,7-dioxaspiro[5.5]undec-8-en-4-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (2S,3S,4R,5R,6S,11R)-8-[(2S)-2-butanyl]-2-[(2S)-4,6-diméthyl-3,5,7-trioxo-2-nonanyl]-3,5,9,11-tétraméthyl-10-oxo-1,7-dioxaspiro[5.5]undéc-8-én-4-yle [French] [ACD/IUPAC 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: 636.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 260.1±31.5 °C
Index of Refraction: 1.498
Molar Refractivity: 155.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 8.69
ACD/LogD (pH 5.5): 7.50
ACD/BCF (pH 5.5): 297137.28
ACD/KOC (pH 5.5): 287807.84
ACD/LogD (pH 7.4): 7.50
ACD/BCF (pH 7.4): 294489.59
ACD/KOC (pH 7.4): 285243.31
Polar Surface Area: 113 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 531.5±5.0 cm3

Click to predict properties on the Chemicalize site


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