種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(c(c(O)cc(c1)CCCCC)C2C(CCC(C2)C)/C(C)=C)O |
InChI | InChI | 1.03 | InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3/t15-,17-,18+/m0/s1 |
InChIKey | InChI | 1.03 | CODIXLGYYWMJFS-RYQLBKOJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCCc1cc(O)c([C@@H]2C[C@@H](C)CC[C@H]2C(C)=C)c(O)c1 |
SMILES | CACTVS | 3.385 | CCCCCc1cc(O)c([CH]2C[CH](C)CC[CH]2C(C)=C)c(O)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCc1cc(c(c(c1)O)[C@@H]2C[C@H](CC[C@H]2C(=C)C)C)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCc1cc(c(c(c1)O)C2CC(CCC2C(=C)C)C)O |