D5F
Summary
| Name: | 3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one |
| Formula: | C17 H20 O4 |
| Formal charge: | 0 |
| Formula weight: | 288.338 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H20O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7-11,18-19H,2-6H2,1H3/t10-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | JSPLICPLSKXJBM-QWRGUYRKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCC[C@@H](C1)CC2=Cc3cc(O)cc(O)c3C(=O)O2 |
| SMILES | CACTVS | 3.385 | C[CH]1CCC[CH](C1)CC2=Cc3cc(O)cc(O)c3C(=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CCC[C@@H](C1)CC2=Cc3cc(cc(c3C(=O)O2)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCCC(C1)CC2=Cc3cc(cc(c3C(=O)O2)O)O |
