ChemSpider 2D Image | (1S)-2-[(1R,2S,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-2-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl (2S)-2-methylbutanoate | C29H42O10

(1S)-2-[(1R,2S,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-2-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl (2S)-2-methylbutanoate

  • Molecular FormulaC29H42O10
  • Average mass550.638 Da
  • Monoisotopic mass550.277771 Da
  • ChemSpider ID31147154

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S)-2-[(1R,2S,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-2-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl (2S)-2-methylbutanoate [ACD/IUPAC Name]
(1S)-2-[(1R,2S,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-2-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
(2S)-2-Méthylbutanoate de (1S)-2-[(1R,2S,4aR,5S,6R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-2-hydroxy-5,6-diméthyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (1S)-2-[(1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]octahydro-2-hydroxy-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-5-yl]-1-(2,5-dihydro-5-oxo-3-furanyl)e thyl ester, (2S)- [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: 658.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±6.0 kJ/mol
Flash Point: 207.9±25.0 °C
Index of Refraction: 1.541
Molar Refractivity: 138.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.78
ACD/KOC (pH 5.5): 1151.74
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.78
ACD/KOC (pH 7.4): 1151.74
Polar Surface Area: 138 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 440.5±5.0 cm3

Click to predict properties on the Chemicalize site


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