JPS
Summary
| Name: | (4R,6R,7S)-2-(2-CYCLOPROPYLETHYL)-4,6,7-TRIHYDROXY-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID |
| Formula: | C14 H18 O5 S |
| Formal charge: | 0 |
| Formula weight: | 298.355 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4R,6R,7S)-2-(2-cyclopropylethyl)-4,6,7-trihydroxy-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid |
| OpenEye OEToolkits | 1.6.1 | (4R,6R,7S)-2-(2-cyclopropylethyl)-4,6,7-trihydroxy-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C2(O)c1cc(sc1C(O)C(O)C2)CCC3CC3 |
| SMILES_CANONICAL | CACTVS | 3.352 | O[C@@H]1C[C@](O)(C(O)=O)c2cc(CCC3CC3)sc2[C@H]1O |
| SMILES | CACTVS | 3.352 | O[CH]1C[C](O)(C(O)=O)c2cc(CCC3CC3)sc2[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1c(sc2c1[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)CCC3CC3 |
| SMILES | OpenEye OEToolkits | 1.6.1 | c1c(sc2c1C(CC(C2O)O)(C(=O)O)O)CCC3CC3 |
| InChI | InChI | 1.03 | InChI=1S/C14H18O5S/c15-10-6-14(19,13(17)18)9-5-8(4-3-7-1-2-7)20-12(9)11(10)16/h5,7,10-11,15-16,19H,1-4,6H2,(H,17,18)/t10-,11+,14-/m1/s1 |
| InChIKey | InChI | 1.03 | ZGKGERUMGXJOHU-UHIISALHSA-N |
