E9T
Summary
| Name: | 6-[3-(1-adamantyl)-4-oxidanyl-phenyl]naphthalene-2-carboxylic acid |
| Formula: | C27 H26 O3 |
| Formal charge: | 0 |
| Formula weight: | 398.494 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 6-[3-(1-adamantyl)-4-oxidanyl-phenyl]naphthalene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)/t16-,17+,18-,27- |
| InChIKey | InChI | 1.03 | LDGIHZJOIQSHPB-HYVKCOOLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc2cc(ccc2c1)c3ccc(O)c(c3)C45CC6CC(CC(C6)C4)C5 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc2cc(ccc2c1)c3ccc(O)c(c3)C45CC6CC(CC(C6)C4)C5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc2c1cc(cc2)C(=O)O)c3ccc(c(c3)C45CC6CC(C4)CC(C6)C5)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc2c1cc(cc2)C(=O)O)c3ccc(c(c3)C45CC6CC(C4)CC(C6)C5)O |
