ChemSpider 2D Image | (2S,2'R,6'S)-5-Hydroxy-6'-(methoxycarbonyl)-3-oxo-3H-spiro[1-benzofuran-2,1'-cycloheptane]-2'-carboxylic acid | C17H18O7

(2S,2'R,6'S)-5-Hydroxy-6'-(methoxycarbonyl)-3-oxo-3H-spiro[1-benzofuran-2,1'-cycloheptane]-2'-carboxylic acid

  • Molecular FormulaC17H18O7
  • Average mass334.321 Da
  • Monoisotopic mass334.105255 Da
  • ChemSpider ID78441624

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,2'R,6'S)-5-Hydroxy-6'-(methoxycarbonyl)-3-oxo-3H-spiro[1-benzofuran-2,1'-cycloheptane]-2'-carbonsäure [German] [ACD/IUPAC Name]
(2S,2'R,6'S)-5-Hydroxy-6'-(methoxycarbonyl)-3-oxo-3H-spiro[1-benzofuran-2,1'-cycloheptane]-2'-carboxylic acid [ACD/IUPAC Name]
Acide (2S,2'R,6'S)-5-hydroxy-6'-(méthoxycarbonyl)-3-oxo-3H-spiro[1-benzofuran-2,1'-cycloheptane]-2'-carboxylique [French] [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),1'-cycloheptane]-2',6'-dicarboxylic acid, 5-hydroxy-3-oxo-, 6'-methyl ester, (2S,2'R,6'S)- [ACD/Index Name]
Spiroapplanatumine J

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

Density: 1.4±0.1 g/cm3
Boiling Point: 587.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 217.6±23.6 °C
Index of Refraction: 1.612
Molar Refractivity: 80.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 14.65
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 231.6±5.0 cm3

Click to predict properties on the Chemicalize site


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