(5S)-5-[(6R,8R)-8-methoxy-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-6-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID: 155540220
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| Compound Synonyms | CHEMBL4516186 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5S)-5-[(6R,8R)-8-methoxy-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-6-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C21H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYKOVOXFSYCDFP-QKNQBKEWSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.224 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.945 |
| Compound Name | (5S)-5-[(6R,8R)-8-methoxy-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-6-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 383.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.907922857142858 |
| Inchi | InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19+,21+/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C([C@@H](O4)OC)C6=C(C=C5)OCO6)OCO3 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients