D4U
Summary
| Name: | (3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
| Formula: | C16 H20 O4 |
| Formal charge: | 0 |
| Formula weight: | 276.328 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H20O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7,9-10,13,17-18H,1-6,8H2/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | DGZHGFFAXFRYBW-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cc(O)c2C(=O)O[C@@H](CC3CCCCC3)Cc2c1 |
| SMILES | CACTVS | 3.385 | Oc1cc(O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(c2c1C[C@@H](OC2=O)CC3CCCCC3)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(c2c1CC(OC2=O)CC3CCCCC3)O)O |
