89O
Summary
| Name: | (5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Formula: | C21 H20 O8 |
| Formal charge: | 0 |
| Formula weight: | 400.379 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (5~{S},5~{a}~{R},8~{a}~{R},9~{R})-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | YVCVYCSAAZQOJI-JHQYFNNDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O)c4cc5OCOc5cc24 |
| SMILES | CACTVS | 3.385 | COc1cc(cc(OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](O)c4cc5OCOc5cc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)O)OCO4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc(cc(c1O)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)O)OCO4 |
