ChemSpider 2D Image | 5-[2-{4-[(2S,3R,4S,5R)-5-(3,4-Dimethoxyphenyl)-3,4-dimethyltetrahydro-2-furanyl]-2-methoxyphenoxy}-1-(heptyloxy)-2-methoxyethyl]-1,3-benzodioxole | C38H50O9

5-[2-{4-[(2S,3R,4S,5R)-5-(3,4-Dimethoxyphenyl)-3,4-dimethyltetrahydro-2-furanyl]-2-methoxyphenoxy}-1-(heptyloxy)-2-methoxyethyl]-1,3-benzodioxole

  • Molecular FormulaC38H50O9
  • Average mass650.798 Da
  • Monoisotopic mass650.345459 Da
  • ChemSpider ID23244709

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

1,3-Benzodioxole, 5-[2-[4-[(2S,3R,4S,5R)-5-(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxyphenoxy]-1-(heptyloxy)-2-methoxyethyl]- [ACD/Index Name]
5-[2-{4-[(2S,3R,4S,5R)-5-(3,4-Dimethoxyphenyl)-3,4-dimethyltetrahydro-2-furanyl]-2-methoxyphenoxy}-1-(heptyloxy)-2-methoxyethyl]-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-[2-{4-[(2S,3R,4S,5R)-5-(3,4-Dimethoxyphenyl)-3,4-dimethyltetrahydro-2-furanyl]-2-methoxyphenoxy}-1-(heptyloxy)-2-methoxyethyl]-1,3-benzodioxole [ACD/IUPAC Name]
5-[2-{4-[(2S,3R,4S,5R)-5-(3,4-Diméthoxyphényl)-3,4-diméthyltétrahydro-2-furanyl]-2-méthoxyphénoxy}-1-(heptyloxy)-2-méthoxyéthyl]-1,3-benzodioxole [French] [ACD/IUPAC Name]
5-[2-{4-[(2S,3R,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-2-methoxyphenoxy}-1-(heptyloxy)-2-methoxyethyl]-1,3-benzodioxole
5-(2-{4-[(2S,3R,4S,5R)-5-(3,4-Dimethoxy-phenyl)-3,4-dimethyl-tetrahydro-furan-2-yl]-2-methoxy-phenoxy}-1-heptyloxy-2-methoxy-ethyl)-benzo[1,3]dioxole
CHEMBL367216
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL367216/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 719.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 262.2±32.8 °C
Index of Refraction: 1.538
Molar Refractivity: 180.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 9.04
ACD/LogD (pH 5.5): 8.19
ACD/BCF (pH 5.5): 993853.94
ACD/KOC (pH 5.5): 683049.44
ACD/LogD (pH 7.4): 8.19
ACD/BCF (pH 7.4): 993853.94
ACD/KOC (pH 7.4): 683049.44
Polar Surface Area: 83 Å2
Polarizability: 71.7±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 578.4±3.0 cm3

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