ChemSpider 2D Image | Methyl (2S,2'R)-6'-formyl-5-hydroxy-3-oxo-3H-spiro[1-benzofuran-2,1'-cyclohept[5]ene]-2'-carboxylate | C17H16O6

Methyl (2S,2'R)-6'-formyl-5-hydroxy-3-oxo-3H-spiro[1-benzofuran-2,1'-cyclohept[5]ene]-2'-carboxylate

  • Molecular FormulaC17H16O6
  • Average mass316.305 Da
  • Monoisotopic mass316.094696 Da
  • ChemSpider ID78441639

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Methyl (2S,2'R)-6'-formyl-5-hydroxy-3-oxo-3H-spiro[1-benzofuran-2,1'-cyclohept[5]ene]-2'-carboxylate [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),1'-cyclohept[5]ene]-2'-carboxylic acid, 6'-formyl-5-hydroxy-3-oxo-, methyl ester, (2S,2'R)- [ACD/Index Name]
Spiroapplanatumine I

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

Density: 1.4±0.1 g/cm3
Boiling Point: 547.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 204.1±23.6 °C
Index of Refraction: 1.612
Molar Refractivity: 78.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.46
ACD/KOC (pH 5.5): 429.39
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.20
ACD/KOC (pH 7.4): 426.07
Polar Surface Area: 90 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 227.0±5.0 cm3

Click to predict properties on the Chemicalize site


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