ChemSpider 2D Image | (3S,6S,7S)-3-Butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one | C12H18O4

(3S,6S,7S)-3-Butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one

  • Molecular FormulaC12H18O4
  • Average mass226.269 Da
  • Monoisotopic mass226.120514 Da
  • ChemSpider ID127384289

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,6S,7S)-3-Butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3S,6S,7S)-3-Butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
(3S,6S,7S)-3-Butyl-6,7-dihydroxy-4,5,6,7-tétrahydro-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
1(3H)-Isobenzofuranone, 3-butyl-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3S,6S,7S)- [ACD/Index Name]
(3S,6S,7S)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
Senkyunolide N

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.6±6.0 kJ/mol
Flash Point: 169.1±22.2 °C
Index of Refraction: 1.546
Molar Refractivity: 57.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.38
ACD/KOC (pH 5.5): 100.17
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.38
ACD/KOC (pH 7.4): 100.17
Polar Surface Area: 67 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 182.6±5.0 cm3

Click to predict properties on the Chemicalize site


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