ChemSpider 2D Image | (2S)-2-methylbutanoic acid [(1S,7S,8S,8aR)-8-[2-[(2R,4S)-4-hydroxy-2-oxanyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester | C23H36O4

(2S)-2-methylbutanoic acid [(1S,7S,8S,8aR)-8-[2-[(2R,4S)-4-hydroxy-2-oxanyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester

  • Molecular FormulaC23H36O4
  • Average mass376.530 Da
  • Monoisotopic mass376.261353 Da
  • ChemSpider ID21112872

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,7S,8S,8aR)-8-{2-[(2R,4S)-4-Hydroxytetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl (2S)-2-methylbutanoate [ACD/IUPAC Name]
(1S,7S,8S,8aR)-8-{2-[(2R,4S)-4-Hydroxytetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydro-1-naphthalinyl-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
(1S,7S,8S,8aR)-8-{2-[(2R,4S)-4-Hydroxytetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
(2S)-2-Méthylbutanoate de (1S,7S,8S,8aR)-8-{2-[(2R,4S)-4-hydroxytétrahydro-2H-pyran-2-yl]éthyl}-7-méthyl-1,2,3,7,8,8a-hexahydro-1-naphtalényle [French] [ACD/IUPAC Name]
(2S)-2-methylbutanoic acid [(1S,7S,8S,8aR)-8-[2-[(2R,4S)-4-hydroxy-2-oxanyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester
Butanoic acid, 2-methyl-, (1S,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-7-methyl-8-[2-[(2R,4S)-tetrahydro-4-hydroxy-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester, (2S)- [ACD/Index Name]
MFCD05662341 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 516.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.7±6.0 kJ/mol
Flash Point: 170.9±23.6 °C
Index of Refraction: 1.529
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1742.57
ACD/KOC (pH 5.5): 7271.78
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1742.57
ACD/KOC (pH 7.4): 7271.78
Polar Surface Area: 56 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 347.0±5.0 cm3

Click to predict properties on the Chemicalize site


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