ChemSpider 2D Image | (3R)-3,5,6-Trihydroxy-7-methyl-3-propyl-2-benzofuran-1(3H)-one | C12H14O5

(3R)-3,5,6-Trihydroxy-7-methyl-3-propyl-2-benzofuran-1(3H)-one

  • Molecular FormulaC12H14O5
  • Average mass238.237 Da
  • Monoisotopic mass238.084122 Da
  • ChemSpider ID35516992

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3,5,6-Trihydroxy-7-methyl-3-propyl-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3R)-3,5,6-Trihydroxy-7-methyl-3-propyl-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
(3R)-3,5,6-Trihydroxy-7-méthyl-3-propyl-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
1(3H)-Isobenzofuranone, 3,5,6-trihydroxy-7-methyl-3-propyl-, (3R)- [ACD/Index Name]
(R)-3-demethylpurpurester A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 218.2±23.6 °C
Index of Refraction: 1.624
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.84
ACD/KOC (pH 5.5): 203.88
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 8.73
ACD/KOC (pH 7.4): 150.36
Polar Surface Area: 87 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 65.6±3.0 dyne/cm
Molar Volume: 168.7±3.0 cm3

Click to predict properties on the Chemicalize site


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