ChemSpider 2D Image | Methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1-hydroxy-6,8,8b-trimethoxy-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate | C29H28O9

Methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1-hydroxy-6,8,8b-trimethoxy-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate

  • Molecular FormulaC29H28O9
  • Average mass520.527 Da
  • Monoisotopic mass520.173340 Da
  • ChemSpider ID29419249

  • 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)-3a-(1,3-Benzodioxol-5-yl)-1-hydroxy-6,8,8b-triméthoxy-3-phényl-2,3,3a,8b-tétrahydro-1H-benzo[b]cyclopenta[d]furane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Benzo[b]cyclopenta[d]furan-2-carboxylic acid, 3a-(1,3-benzodioxol-5-yl)-2,3,3a,8b-tetrahydro-1-hydroxy-6,8,8b-trimethoxy-3-phenyl-, methyl ester, (1R,2R,3S,3aR,8bS)- [ACD/Index Name]
Methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1-hydroxy-6,8,8b-trimethoxy-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1-hydroxy-6,8,8b-trimethoxy-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylat [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: 634.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 207.9±25.0 °C
Index of Refraction: 1.652
Molar Refractivity: 134.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 774.51
ACD/KOC (pH 5.5): 4069.75
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 774.51
ACD/KOC (pH 7.4): 4069.73
Polar Surface Area: 102 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 368.6±5.0 cm3

Click to predict properties on the Chemicalize site


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