ChemSpider 2D Image | Methyl (1R,2R,3S)-2-(2,5-dihydroxybenzoyl)-3-(3-oxo-1-propen-2-yl)cyclopentanecarboxylate | C17H18O6

Methyl (1R,2R,3S)-2-(2,5-dihydroxybenzoyl)-3-(3-oxo-1-propen-2-yl)cyclopentanecarboxylate

  • Molecular FormulaC17H18O6
  • Average mass318.321 Da
  • Monoisotopic mass318.110352 Da
  • ChemSpider ID78441447

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2R,3S)-2-(2,5-Dihydroxybenzoyl)-3-(3-oxo-1-propén-2-yl)cyclopentanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 2-(2,5-dihydroxybenzoyl)-3-(1-formylethenyl)-, methyl ester, (1R,2R,3S)- [ACD/Index Name]
Methyl (1R,2R,3S)-2-(2,5-dihydroxybenzoyl)-3-(3-oxo-1-propen-2-yl)cyclopentanecarboxylate [ACD/IUPAC Name]
Methyl-(1R,2R,3S)-2-(2,5-dihydroxybenzoyl)-3-(3-oxo-1-propen-2-yl)cyclopentancarboxylat [German] [ACD/IUPAC Name]
(+)-applanatumol W

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

Density: 1.3±0.1 g/cm3
Boiling Point: 526.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 192.7±23.6 °C
Index of Refraction: 1.581
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.39
ACD/KOC (pH 5.5): 410.12
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 29.56
ACD/KOC (pH 7.4): 386.27
Polar Surface Area: 101 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 243.1±3.0 cm3

Click to predict properties on the Chemicalize site


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