ChemSpider 2D Image | Dimethyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2,6-dicarboxylate | C29H28O9

Dimethyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2,6-dicarboxylate

  • Molecular FormulaC29H28O9
  • Average mass520.527 Da
  • Monoisotopic mass520.173340 Da
  • ChemSpider ID28643302

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2R,3S,3aR,8bS)-1,8b-Dihydroxy-8-méthoxy-3a-(4-méthoxyphényl)-3-phényl-2,3,3a,8b-tétrahydro-1H-benzo[b]cyclopenta[d]furane-2,6-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1H-Benzo[b]cyclopenta[d]furan-2,6-dicarboxylic acid, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-, dimethyl ester, (1R,2R,3S,3aR,8bS)- [ACD/Index Name]
Dimethyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2,6-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2,6-dicarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 649.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 212.3±25.0 °C
Index of Refraction: 1.632
Molar Refractivity: 135.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 685.09
ACD/KOC (pH 5.5): 3727.59
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 685.04
ACD/KOC (pH 7.4): 3727.36
Polar Surface Area: 121 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 379.2±3.0 cm3

Click to predict properties on the Chemicalize site


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