S13
Summary
| Name: | (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol |
| Synonyms: | (1R)-3'-(4-methylphenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline] |
| Formula: | C15 H21 N O6 |
| Formal charge: | 0 |
| Formula weight: | 311.33 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol |
| OpenEye OEToolkits | 1.5.0 | (5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-(4-methylphenyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O1C(C(O)C(O)C(O)C13ONC(c2ccc(cc2)C)C3)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ccc(cc1)[C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | Cc1ccc(cc1)[CH]2C[C]3(ON2)O[CH](CO)[CH](O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1)C2C[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)ON2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1)C2CC3(C(C(C(C(O3)CO)O)O)O)ON2 |
| InChI | InChI | 1.03 | InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | HRCKGDOSPBFICB-MZHQWRCYSA-N |
