ChemSpider 2D Image | (2S,3R,3aS)-5-Allyl-2-{3,4-bis[(~2~H_3_)methyloxy]phenyl}-3a-methoxy-3-methyl-3,3a-dihydro-1-benzofuran-6(2H)-one | C21H18D6O5

(2S,3R,3aS)-5-Allyl-2-{3,4-bis[(2H3)methyloxy]phenyl}-3a-methoxy-3-methyl-3,3a-dihydro-1-benzofuran-6(2H)-one

  • Molecular FormulaC21H18D6O5
  • Average mass362.449 Da
  • Monoisotopic mass362.200043 Da
  • ChemSpider ID107444235
  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(2S,3R,3aS)-5-Allyl-2-{3,4-bis[(2H3)methyloxy]phenyl}-3a-methoxy-3-methyl-3,3a-dihydro-1-benzofuran-6(2H)-on [German] [ACD/IUPAC Name]
(2S,3R,3aS)-5-Allyl-2-{3,4-bis[(2H3)methyloxy]phenyl}-3a-methoxy-3-methyl-3,3a-dihydro-1-benzofuran-6(2H)-one [ACD/IUPAC Name]
(2S,3R,3aS)-5-Allyl-2-{3,4-bis[(2H3)méthyloxy]phényl}-3a-méthoxy-3-méthyl-3,3a-dihydro-1-benzofuran-6(2H)-one [French] [ACD/IUPAC Name]
6(2H)-Benzofuranone, 2-[3,4-bis(methyl-d3-oxy)phenyl]-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propen-1-yl)-, (2S,3R,3aS)- [ACD/Index Name]
1235568-08-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 491.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 214.2±28.8 °C
Index of Refraction: 1.565
Molar Refractivity: 98.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 59.06
ACD/KOC (pH 5.5): 644.91
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 59.06
ACD/KOC (pH 7.4): 644.91
Polar Surface Area: 54 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 301.7±5.0 cm3

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