5-[(6R,8R)-8-methoxy-6-methyl-8H-furo[3,4-g][1,3]benzodioxol-6-yl]-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID: 145959323
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| Compound Synonyms | CHEMBL4164862, BDBM50286653 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(6R,8R)-8-methoxy-6-methyl-8H-furo[3,4-g][1,3]benzodioxol-6-yl]-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H17NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTELHNAUJWFUDO-NHCUHLMSSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.631 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.023 |
| Compound Name | 5-[(6R,8R)-8-methoxy-6-methyl-8H-furo[3,4-g][1,3]benzodioxol-6-yl]-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 379.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 379.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.284738742857143 |
| Inchi | InChI=1S/C21H17NO6/c1-21(13-3-4-14-18(27-10-24-14)17(13)20(23-2)28-21)19-12-8-16-15(25-9-26-16)7-11(12)5-6-22-19/h3-8,20H,9-10H2,1-2H3/t20-,21-/m1/s1 |
| Smiles | C[C@@]1(C2=C([C@@H](O1)OC)C3=C(C=C2)OCO3)C4=NC=CC5=CC6=C(C=C54)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Mucronifera (Plant) Rel Props:Source_db:cmaup_ingredients