ChemSpider 2D Image | 6-{(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-5-Ethyl-3,4-dihydroxy-3a,4-dimethylhexahydrofuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl}-4-methoxy-2H-pyran-2-one | C22H28O7

6-{(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-5-Ethyl-3,4-dihydroxy-3a,4-dimethylhexahydrofuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl}-4-methoxy-2H-pyran-2-one

  • Molecular FormulaC22H28O7
  • Average mass404.453 Da
  • Monoisotopic mass404.183502 Da
  • ChemSpider ID44210926

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2H-Pyran-2-one, 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-5-ethylhexahydro-3,4-dihydroxy-3a,4-dimethylfuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl]-4-methoxy- [ACD/Index Name]
6-{(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-5-Ethyl-3,4-dihydroxy-3a,4-dimethylhexahydrofuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl}-4-methoxy-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-{(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-5-Ethyl-3,4-dihydroxy-3a,4-dimethylhexahydrofuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl}-4-methoxy-2H-pyran-2-one [ACD/IUPAC Name]
6-{(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-5-Éthyl-3,4-dihydroxy-3a,4-diméthylhexahydrofuro[2,3-b]furan-2-yl]-1,3,5-hexatrién-1-yl}-4-méthoxy-2H-pyran-2-one [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.9±6.0 kJ/mol
Flash Point: 210.5±25.0 °C
Index of Refraction: 1.585
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.73
ACD/KOC (pH 5.5): 238.73
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.73
ACD/KOC (pH 7.4): 238.73
Polar Surface Area: 94 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 319.0±5.0 cm3

Click to predict properties on the Chemicalize site


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