ChemSpider 2D Image | (1R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2S)-2-methylbutanoate | C29H40O10

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

  • Molecular FormulaC29H40O10
  • Average mass548.622 Da
  • Monoisotopic mass548.262146 Da
  • ChemSpider ID138625

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2S)-2-methylbutanoate [ACD/IUPAC Name]
(1R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
(2S)-2-Méthylbutanoate de (1R,4aR,5S,6R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-5,6-diméthyl-4-oxo-5-[2-(5-oxo-2,5-dihydro-3-furanyl)éthyl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[2-(2,5-dihydro-5-oxo-3-furanyl)ethyl]octahydro-5,6-dimethyl-4-oxospiro[naphthalene-1(2H),2'-oxiran]-2-yl ester, (2S)- [ACD/Index Name]
79495-92-4 [RN]
Ajugareptansone A
Butanoic acid, 2-methyl-, (1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5-(2-(2,5-dihydro-5-oxo-3-furanyl)ethyl)octahydro-5,6-dimethyl-4-oxospiro(naphthalene-1(2H),2'-oxiran)-2-yl ester, (2S)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 649.9±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: 272.0±31.5 °C
Index of Refraction: 1.536
Molar Refractivity: 137.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 139.37
ACD/KOC (pH 5.5): 1192.34
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 139.37
ACD/KOC (pH 7.4): 1192.34
Polar Surface Area: 135 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 439.4±5.0 cm3

Click to predict properties on the Chemicalize site


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