(1S)-1-[(6R,8R)-8-ethoxy-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-6-yl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID: 155549959
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| Compound Synonyms | CHEMBL4539525 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S)-1-[(6R,8R)-8-ethoxy-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-6-yl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C23H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QXMOFFSZFFXAID-QZNHQXDQSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.841 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.178 |
| Compound Name | (1S)-1-[(6R,8R)-8-ethoxy-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-6-yl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 413.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 413.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.190214000000001 |
| Inchi | InChI=1S/C23H27NO6/c1-5-27-23-19-14(6-7-16-22(19)29-12-28-16)21(30-23)20-15-11-18(26-4)17(25-3)10-13(15)8-9-24(20)2/h6-7,10-11,20-21,23H,5,8-9,12H2,1-4H3/t20-,21+,23+/m0/s1 |
| Smiles | CCO[C@H]1C2=C(C=CC3=C2OCO3)[C@@H](O1)[C@@H]4C5=CC(=C(C=C5CCN4C)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients