ChemSpider 2D Image | 4'-(Benzoyloxy)-3a,4-dihydroxy-5'-methyl-3-oxodecahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-carboxylic acid | C21H24O9

4'-(Benzoyloxy)-3a,4-dihydroxy-5'-methyl-3-oxodecahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-carboxylic acid

  • Molecular FormulaC21H24O9
  • Average mass420.410 Da
  • Monoisotopic mass420.142029 Da
  • ChemSpider ID24617016

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

4'-(Benzoyloxy)-3a,4-dihydroxy-5'-methyl-3-oxodecahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-carbonsäure [German] [ACD/IUPAC Name]
4'-(Benzoyloxy)-3a,4-dihydroxy-5'-methyl-3-oxodecahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-carboxylic acid [ACD/IUPAC Name]
Acide 4'-(benzoyloxy)-3a,4-dihydroxy-5'-méthyl-3-oxodécahydro-3H-spiro[1-benzofuran-2,2'-pyran]-6-carboxylique [French] [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),2'-[2H]pyran]-6-carboxylic acid, 4'-(benzoyloxy)decahydro-3a,4-dihydroxy-5'-methyl-3-oxo- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 650.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 229.1±25.0 °C
Index of Refraction: 1.623
Molar Refractivity: 100.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 14.00
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 283.9±5.0 cm3

Click to predict properties on the Chemicalize site


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