L79
概要
| 表記: | (S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2-NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-PROPENOIC ACID |
| 組成式: | C25 H30 O3 |
| 電荷: | 0 |
| 化学式量: | 378.504 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (2E)-3-[(2S,3aR,7aS)-4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid |
| OpenEye OEToolkits | 1.5.0 | (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C(O)\C=C\C3OC4C=CC=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)C4C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)CCC(C)(C)c2cc(ccc12)C3=CC=C[C@@H]4O[C@@H](C[C@H]34)\C=C\C(O)=O |
| SMILES | CACTVS | 3.341 | CC1(C)CCC(C)(C)c2cc(ccc12)C3=CC=C[CH]4O[CH](C[CH]34)C=CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(CCC(c2c1ccc(c2)C3=CC=CC4C3CC(O4)\C=C\C(=O)O)(C)C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(CCC(c2c1ccc(c2)C3=CC=CC4C3CC(O4)C=CC(=O)O)(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H30O3/c1-24(2)12-13-25(3,4)21-14-16(8-10-20(21)24)18-6-5-7-22-19(18)15-17(28-22)9-11-23(26)27/h5-11,14,17,19,22H,12-13,15H2,1-4H3,(H,26,27)/b11-9+/t17-,19?,22?/m1/s1 |
| InChIKey | InChI | 1.03 | WFLQBFXZEVUXMT-UEOKTHRPSA-N |
