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

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

  • Molecular FormulaC29H42O10
  • Average mass550.638 Da
  • Monoisotopic mass550.277771 Da
  • ChemSpider ID432926

More details:

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

2-Méthylbutanoate de 8-acétoxy-8a-(acétoxyméthyl)-5-[2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)éthyl]-5,6-diméthyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yle [French] [ACD/IUPAC Name]
8-Acetoxy-8a-(acetoxymethyl)-5-[2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl 2-methylbutanoate [ACD/IUPAC Name]
8-Acetoxy-8a-(acetoxymethyl)-5-[2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, 8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-4-yl ester [ACD/Index Name]
Ajugamarin B 1

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

AIDS132865 [DBID]
AIDS-132865 [DBID]
NSC627647 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.5±6.0 kJ/mol
Flash Point: 206.8±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: 2.66
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.79
ACD/KOC (pH 5.5): 1139.37
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.79
ACD/KOC (pH 7.4): 1139.37
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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