E2A
Summary
| Name: | ~{O}1-methyl ~{O}3-(phenylmethyl) (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate |
| Formal charge: | 0 |
| Formula weight: | 304.338 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{O}1-methyl ~{O}3-(phenylmethyl) (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H20O5/c1-17(16(20)21-2)9-8-14(18)13(10-17)15(19)22-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,17+/m1/s1 |
| InChIKey | InChI | 1.06 | GCPXSVVUBYVMMX-DYVFJYSZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@]1(C)CCC(=O)[C@@H](C1)C(=O)OCc2ccccc2 |
| SMILES | CACTVS | 3.385 | COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]1(CCC(=O)[C@@H](C1)C(=O)OCc2ccccc2)C(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCC(=O)C(C1)C(=O)OCc2ccccc2)C(=O)OC |
