ChemSpider 2D Image | (1R,2R,3S,3aR,8bS)-1-Acetoxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylic acid | C29H28O9

(1R,2R,3S,3aR,8bS)-1-Acetoxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylic acid

  • Molecular FormulaC29H28O9
  • Average mass520.527 Da
  • Monoisotopic mass520.173340 Da
  • ChemSpider ID24717319

  • 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-Acetoxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carbonsäure [German] [ACD/IUPAC Name]
(1R,2R,3S,3aR,8bS)-1-Acetoxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylic acid [ACD/IUPAC Name]
1H-Benzo[b]cyclopenta[d]furan-2-carboxylic acid, 1-(acetyloxy)-2,3,3a,8b-tetrahydro-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-, (1R,2R,3S,3aR,8bS)- [ACD/Index Name]
Acide (1R,2R,3S,3aR,8bS)-1-acétoxy-8b-hydroxy-6,8-diméthoxy-3a-(4-méthoxyphényl)-3-phényl-2,3,3a,8b-tétrahydro-1H-benzo[b]cyclopenta[d]furane-2-carboxylique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517992/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 676.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 222.8±25.0 °C
Index of Refraction: 1.650
Molar Refractivity: 135.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 5.17
ACD/KOC (pH 5.5): 30.69
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 370.0±5.0 cm3

Click to predict properties on the Chemicalize site


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