Y3H
Summary
| Name: | ~{O}3-~{tert}-butyl ~{O}1-prop-2-ynyl (1~{S},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate |
| Formula: | C16 H22 O5 |
| Formal charge: | 0 |
| Formula weight: | 294.343 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{O}3-~{tert}-butyl ~{O}1-prop-2-ynyl (1~{S},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H22O5/c1-6-9-20-14(19)16(5)8-7-12(17)11(10-16)13(18)21-15(2,3)4/h1,11H,7-10H2,2-5H3/t11-,16-/m0/s1 |
| InChIKey | InChI | 1.06 | VWWMPCGCVQSEOW-ZBEGNZNMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)[C@H]1C[C@](C)(CCC1=O)C(=O)OCC#C |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)[CH]1C[C](C)(CCC1=O)C(=O)OCC#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]1(CCC(=O)[C@H](C1)C(=O)OC(C)(C)C)C(=O)OCC#C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCC(=O)C(C1)C(=O)OC(C)(C)C)C(=O)OCC#C |
