A1B6M
Summary
| Name: | [(3S,3aS,6S,7aR)-6-(2-hydroxyphenyl)octahydro-1-benzofuran-3-yl]methanediol |
| Formula: | C15 H20 O4 |
| Formal charge: | 0 |
| Formula weight: | 264.317 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(3S,3aS,6S,7aR)-6-(2-hydroxyphenyl)octahydro-1-benzofuran-3-yl]methanediol |
| OpenEye OEToolkits | 3.1.0.0 | [(3~{S},3~{a}~{S},6~{S},7~{a}~{R})-6-(2-hydroxyphenyl)-2,3,3~{a},4,5,6,7,7~{a}-octahydro-1-benzofuran-3-yl]methanediol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1ccccc1C1CCC2C(C1)OCC2C(O)O |
| InChI | InChI | 1.06 | InChI=1S/C15H20O4/c16-13-4-2-1-3-10(13)9-5-6-11-12(15(17)18)8-19-14(11)7-9/h1-4,9,11-12,14-18H,5-8H2/t9-,11-,12+,14+/m0/s1 |
| InChIKey | InChI | 1.06 | FVPXDWRESNLZHC-PQFRYHKHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(O)[C@@H]1CO[C@@H]2C[C@H](CC[C@@H]12)c3ccccc3O |
| SMILES | CACTVS | 3.385 | OC(O)[CH]1CO[CH]2C[CH](CC[CH]12)c3ccccc3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(c(c1)[C@H]2CC[C@@H]3[C@@H](C2)OC[C@H]3C(O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(c(c1)C2CCC3C(C2)OCC3C(O)O)O |
