ChemSpider 2D Image | 2,6-Dimethoxy-4-[(5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]phenyl stearate | C39H54O8

2,6-Dimethoxy-4-[(5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]phenyl stearate

  • Molecular FormulaC39H54O8
  • Average mass650.841 Da
  • Monoisotopic mass650.381897 Da
  • ChemSpider ID8343951

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2,6-dimethoxy-4-[(5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]phenyl octadecanoate
2,6-Dimethoxy-4-[(5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]phenyl stearate [ACD/IUPAC Name]
2,6-Dimethoxy-4-[(5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]phenylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, 4-[(5R,5aR,8aR)-5,5a,6,8,8a,9-hexahydro-6-oxofuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-5-yl]-2,6-dimethoxyphenyl ester [ACD/Index Name]
Stéarate de 2,6-diméthoxy-4-[(5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-5-yl]phényle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL329559/
Octadecanoic acid 2,6-dimethoxy-4-((5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl)-phenyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 709.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 286.7±32.9 °C
Index of Refraction: 1.535
Molar Refractivity: 181.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 2
ACD/LogP: 10.37
ACD/LogD (pH 5.5): 10.47
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.47
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 90 Å2
Polarizability: 71.9±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 583.1±3.0 cm3

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