ChemSpider 2D Image | 3-Methyl-1-[(2S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-6-methyl-3-methyleneoctahydro-1-benzofuran-2-yl]-2-buten-1-one | C15H22O5

3-Methyl-1-[(2S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-6-methyl-3-methyleneoctahydro-1-benzofuran-2-yl]-2-buten-1-one

  • Molecular FormulaC15H22O5
  • Average mass282.332 Da
  • Monoisotopic mass282.146729 Da
  • ChemSpider ID78437870

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Buten-1-one, 3-methyl-1-[(2S,3aR,6S,7R,7aS)-octahydro-2,6,7-trihydroxy-6-methyl-3-methylene-2-benzofuranyl]- [ACD/Index Name]
3-Methyl-1-[(2S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-6-methyl-3-methyleneoctahydro-1-benzofuran-2-yl]-2-buten-1-one [ACD/IUPAC Name]
3-Méthyl-1-[(2S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-6-méthyl-3-méthylèneoctahydro-1-benzofuran-2-yl]-2-butén-1-one [French] [ACD/IUPAC Name]
3-Methyl-1-[(2S,3aR,6S,7R,7aS)-2,6,7-trihydroxy-6-methyl-3-methylenoctahydro-1-benzofuran-2-yl]-2-buten-1-on [German] [ACD/IUPAC Name]
Pleuroton B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 463.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.6±6.0 kJ/mol
Flash Point: 170.5±22.2 °C
Index of Refraction: 1.563
Molar Refractivity: 73.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.30
ACD/KOC (pH 5.5): 81.72
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.29
ACD/KOC (pH 7.4): 81.68
Polar Surface Area: 87 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 225.0±5.0 cm3

Click to predict properties on the Chemicalize site


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