(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]prop-2-en-1-one
Chemical Structure Depiction of
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]prop-2-en-1-one
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]prop-2-en-1-one
Compound characteristics
| Compound ID: | Y504-5100 |
| Compound Name: | (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]prop-2-en-1-one |
| Molecular Weight: | 465.55 |
| Molecular Formula: | C27 H31 N O6 |
| Smiles: | CCOc1cc(ccc1O)C1C2CCCCC2(CCN1C(/C=C/c1ccc2c(c1)OCO2)=O)O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.508 |
| logD: | 4.5054 |
| logSw: | -4.0369 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 71.418 |
| InChI Key: | AEMFCFMXFWCPLU-UHFFFAOYSA-N |