ChemSpider 2D Image | {(2R,3R,4aR,8S,8aS)-2,3-Dimethoxy-2,3-dimethyl-8-[(3-methyl-2-buten-1-yl)oxy]-5-oxo-2,3,4a,5,8,8a-hexahydro-1,4-benzodioxin-6-yl}methyl acetate | C20H30O8

{(2R,3R,4aR,8S,8aS)-2,3-Dimethoxy-2,3-dimethyl-8-[(3-methyl-2-buten-1-yl)oxy]-5-oxo-2,3,4a,5,8,8a-hexahydro-1,4-benzodioxin-6-yl}methyl acetate

  • Molecular FormulaC20H30O8
  • Average mass398.447 Da
  • Monoisotopic mass398.194061 Da
  • ChemSpider ID28482225

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

{(2R,3R,4aR,8S,8aS)-2,3-Dimethoxy-2,3-dimethyl-8-[(3-methyl-2-buten-1-yl)oxy]-5-oxo-2,3,4a,5,8,8a-hexahydro-1,4-benzodioxin-6-yl}methyl acetate [ACD/IUPAC Name]
{(2R,3R,4aR,8S,8aS)-2,3-Dimethoxy-2,3-dimethyl-8-[(3-methyl-2-buten-1-yl)oxy]-5-oxo-2,3,4a,5,8,8a-hexahydro-1,4-benzodioxin-6-yl}methyl-acetat [German] [ACD/IUPAC Name]
1,4-Benzodioxin-5(4aH)-one, 6-[(acetyloxy)methyl]-2,3,8,8a-tetrahydro-2,3-dimethoxy-2,3-dimethyl-8-[(3-methyl-2-buten-1-yl)oxy]-, (2R,3R,4aR,8S,8aS)- [ACD/Index Name]
Acétate de {(2R,3R,4aR,8S,8aS)-2,3-diméthoxy-2,3-diméthyl-8-[(3-méthyl-2-butén-1-yl)oxy]-5-oxo-2,3,4a,5,8,8a-hexahydro-1,4-benzodioxin-6-yl}méthyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 494.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 213.4±28.8 °C
Index of Refraction: 1.505
Molar Refractivity: 100.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.94
ACD/KOC (pH 5.5): 959.90
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.94
ACD/KOC (pH 7.4): 959.90
Polar Surface Area: 90 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 41.1±5.0 dyne/cm
Molar Volume: 339.2±5.0 cm3

Click to predict properties on the Chemicalize site


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