ChemSpider 2D Image | (2S,3S,3aS,4S,7S,7aS)-2-Methoxy-2-methyl-4-[(1E,3E,5E)-7-methyl-1,3,5-nonatrien-1-yl]-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3,7-diol | C20H30O4

(2S,3S,3aS,4S,7S,7aS)-2-Methoxy-2-methyl-4-[(1E,3E,5E)-7-methyl-1,3,5-nonatrien-1-yl]-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3,7-diol

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID40256915

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(2S,3S,3aS,4S,7S,7aS)-2-Methoxy-2-methyl-4-[(1E,3E,5E)-7-methyl-1,3,5-nonatrien-1-yl]-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3,7-diol [German] [ACD/IUPAC Name]
(2S,3S,3aS,4S,7S,7aS)-2-Methoxy-2-methyl-4-[(1E,3E,5E)-7-methyl-1,3,5-nonatrien-1-yl]-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3,7-diol [ACD/IUPAC Name]
(2S,3S,3aS,4S,7S,7aS)-2-Méthoxy-2-méthyl-4-[(1E,3E,5E)-7-méthyl-1,3,5-nonatrién-1-yl]-2,3,3a,4,7,7a-hexahydro-1-benzofurane-3,7-diol [French] [ACD/IUPAC Name]
3,7-Benzofurandiol, 2,3,3a,4,7,7a-hexahydro-2-methoxy-2-methyl-4-[(1E,3E,5E)-7-methyl-1,3,5-nonatrien-1-yl]-, (2S,3S,3aS,4S,7S,7aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.7±6.0 kJ/mol
Flash Point: 248.1±28.7 °C
Index of Refraction: 1.548
Molar Refractivity: 96.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.32
ACD/KOC (pH 5.5): 1895.45
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.32
ACD/KOC (pH 7.4): 1895.44
Polar Surface Area: 59 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 304.3±5.0 cm3

Click to predict properties on the Chemicalize site


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