J94
Summary
| Name: | (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium |
| Formula: | C21 H20 N O6 |
| Formal charge: | 1 |
| Formula weight: | 382.387 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium |
| OpenEye OEToolkits | 1.7.6 | (6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2OC(c3ccc1OCOc1c23)C5c4cc6OCOc6cc4CC[N+]5(C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H20NO6/c1-22(2)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)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | WDIQXKYUSINZME-RBUKOAKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[N+]1(C)CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45 |
| SMILES | CACTVS | 3.370 | C[N+]1(C)CCc2cc3OCOc3cc2[CH]1[CH]4OC(=O)c5c6OCOc6ccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[N+]1(CCc2cc3c(cc2[C@H]1[C@H]4c5ccc6c(c5C(=O)O4)OCO6)OCO3)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | C[N+]1(CCc2cc3c(cc2C1C4c5ccc6c(c5C(=O)O4)OCO6)OCO3)C |
