ChemSpider 2D Image | (2S,3R,7R,7aS)-3-Hydroxy-7-methyl-2-[(1E)-1-propen-1-yl]-2,3,7,7a-tetrahydro-5H-furo[3,4-b]pyran-5-one | C11H14O4

(2S,3R,7R,7aS)-3-Hydroxy-7-methyl-2-[(1E)-1-propen-1-yl]-2,3,7,7a-tetrahydro-5H-furo[3,4-b]pyran-5-one

  • Molecular FormulaC11H14O4
  • Average mass210.227 Da
  • Monoisotopic mass210.089203 Da
  • ChemSpider ID78440775

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3R,7R,7aS)-3-Hydroxy-7-methyl-2-[(1E)-1-propen-1-yl]-2,3,7,7a-tetrahydro-5H-furo[3,4-b]pyran-5-on [German] [ACD/IUPAC Name]
(2S,3R,7R,7aS)-3-Hydroxy-7-methyl-2-[(1E)-1-propen-1-yl]-2,3,7,7a-tetrahydro-5H-furo[3,4-b]pyran-5-one [ACD/IUPAC Name]
(2S,3R,7R,7aS)-3-Hydroxy-7-méthyl-2-[(1E)-1-propén-1-yl]-2,3,7,7a-tétrahydro-5H-furo[3,4-b]pyran-5-one [French] [ACD/IUPAC Name]
5H-Furo[3,4-b]pyran-5-one, 2,3,7,7a-tetrahydro-3-hydroxy-7-methyl-2-[(1E)-1-propen-1-yl]-, (2S,3R,7R,7aS)- [ACD/Index Name]
Theissenolactone C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 395.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.6±6.0 kJ/mol
Flash Point: 157.3±21.4 °C
Index of Refraction: 1.546
Molar Refractivity: 53.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 73.24
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 73.24
Polar Surface Area: 56 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 169.0±5.0 cm3

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