A1ELU
Summary
| Name: | methyl (1~{R},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-7-methyl-1,6-bis(oxidanyl)-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Synonyms: | Loganetin |
| Formula: | C11 H16 O5 |
| Formal charge: | 0 |
| Formula weight: | 228.242 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (1~{R},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-7-methyl-1,6-bis(oxidanyl)-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1 |
| InChIKey | InChI | 1.06 | XWOHZIIPBYAMJX-KHBMLBSESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12 |
| SMILES | CACTVS | 3.385 | COC(=O)C1=CO[CH](O)[CH]2[CH](C)[CH](O)C[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(CC2C1C(OC=C2C(=O)OC)O)O |
