A1H3V
Summary
| Name: | (3~{a}~{R},4~{R},5~{R},6~{R},7~{a}~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-1,3-benzoxazol-2-one |
| Synonyms: | alpha-1,2-cyclophellitol analogue |
| Formula: | C8 H13 N O5 |
| Formal charge: | 0 |
| Formula weight: | 203.193 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{R},4~{R},5~{R},6~{R},7~{a}~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-1,3-benzoxazol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C8H13NO5/c10-2-3-1-4-5(7(12)6(3)11)9-8(13)14-4/h3-7,10-12H,1-2H2,(H,9,13)/t3-,4+,5+,6-,7-/m1/s1 |
| InChIKey | InChI | 1.06 | MSEYXKZOSYTDQB-VOQCIKJUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1C[C@@H]2OC(=O)N[C@@H]2[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1C[CH]2OC(=O)N[CH]2[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@@H]([C@H]([C@@H]([C@@H]2[C@H]1OC(=O)N2)O)O)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C(C(C2C1OC(=O)N2)O)O)CO |
