ChemSpider 2D Image | Methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-5,6,8a-trimethyldecahydro-1-naphthalenecarboxylate | C21H32O6

Methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-5,6,8a-trimethyldecahydro-1-naphthalenecarboxylate

  • Molecular FormulaC21H32O6
  • Average mass380.475 Da
  • Monoisotopic mass380.219879 Da
  • ChemSpider ID57256973

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(4aR,5S,6R,8S,8aR)-8-Hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)éthyl]-5,6,8a-triméthyldécahydro-1-naphtalènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[(2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl]decahydro-8-hydroxy-5,6,8a-trimethyl-, methyl ester, (4aR,5S,6R,8S,8aR)- [ACD/Index Name]
Methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-5,6,8a-trimethyldecahydro-1-naphthalenecarboxylate [ACD/IUPAC Name]
Methyl-(4aR,5S,6R,8S,8aR)-8-hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-5,6,8a-trimethyldecahydro-1-naphthalincarboxylat [German] [ACD/IUPAC Name]
853247-65-1 [RN]
Ajugalide D
Methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.6±6.0 kJ/mol
Flash Point: 185.8±19.4 °C
Index of Refraction: 1.527
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.22
ACD/KOC (pH 5.5): 524.30
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.22
ACD/KOC (pH 7.4): 524.30
Polar Surface Area: 93 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 322.9±3.0 cm3

Click to predict properties on the Chemicalize site


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