ChemSpider 2D Image | Methyl (1R,2R,4R)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2,4-dihydroxy-3-methylenecyclohexanecarboxylate | C17H20O7

Methyl (1R,2R,4R)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2,4-dihydroxy-3-methylenecyclohexanecarboxylate

  • Molecular FormulaC17H20O7
  • Average mass336.336 Da
  • Monoisotopic mass336.120911 Da
  • ChemSpider ID78440697

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2R,4R)-1-[2-(2,5-Dihydroxyphényl)-2-oxoéthyl]-2,4-dihydroxy-3-méthylènecyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2,4-dihydroxy-3-methylene-, methyl ester, (1R,2R,4R)- [ACD/Index Name]
Methyl (1R,2R,4R)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2,4-dihydroxy-3-methylenecyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-(1R,2R,4R)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2,4-dihydroxy-3-methylencyclohexancarboxylat [German] [ACD/IUPAC Name]
(-)-applanatumol L

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

Density: 1.4±0.1 g/cm3
Boiling Point: 570.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 208.3±23.6 °C
Index of Refraction: 1.619
Molar Refractivity: 83.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.22
ACD/KOC (pH 5.5): 113.50
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.93
ACD/KOC (pH 7.4): 107.25
Polar Surface Area: 124 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 70.6±5.0 dyne/cm
Molar Volume: 237.3±5.0 cm3

Click to predict properties on the Chemicalize site


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