ChemSpider 2D Image | (5S,7R)-13,14-Dimethoxy-7-methyl-6-methylene-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl benzoate | C29H26O8

(5S,7R)-13,14-Dimethoxy-7-methyl-6-methylene-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl benzoate

  • Molecular FormulaC29H26O8
  • Average mass502.512 Da
  • Monoisotopic mass502.162781 Da
  • ChemSpider ID9787801

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5S,7R)-13,14-Dimethoxy-7-methyl-6-methylen-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl-benzoat [German] [ACD/IUPAC Name]
(5S,7R)-13,14-Dimethoxy-7-methyl-6-methylene-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl benzoate [ACD/IUPAC Name]
1,3-Benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-ol, 5,6,7,8-tetrahydro-13,14-dimethoxy-7-methyl-6-methylene-, benzoate, (5S,7R)- [ACD/Index Name]
Benzoate de (5S,7R)-13,14-diméthoxy-7-méthyl-6-méthylène-5,6,7,8-tétrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479899/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 637.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 271.7±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 132.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.01
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18381.50
ACD/KOC (pH 5.5): 39267.24
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18381.50
ACD/KOC (pH 7.4): 39267.24
Polar Surface Area: 82 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 363.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement