種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C2C(OC)C(O)(C1(OC1C/C=C(/C)C)C)C(O)(C)CC2 |
SMILES_CANONICAL | CACTVS | 3.341 | CO[C@@H]1C(=O)CC[C@@](C)(O)[C@@]1(O)[C@@]2(C)O[C@@H]2CC=C(C)C |
SMILES | CACTVS | 3.341 | CO[CH]1C(=O)CC[C](C)(O)[C]1(O)[C]2(C)O[CH]2CC=C(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=CC[C@@H]1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@@]2(C)O)OC)O)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(=CCC1C(O1)(C)C2(C(C(=O)CCC2(C)O)OC)O)C |
InChI | InChI | 1.03 | InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1 |
InChIKey | InChI | 1.03 | UOXVFQCRPDLSFN-DGXTUMSLSA-N |