85D
概要
| 表記: | (1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene |
| 組成式: | C10 H15 Br |
| 電荷: | 0 |
| 化学式量: | 215.13 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene |
| OpenEye OEToolkits | 2.0.6 | (1~{S},5~{R})-2-(bromomethyl)-6,6-dimethyl-bicyclo[3.1.1]hept-2-ene |
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 | 12.01 | C2C1C(C)(C)C(C1)C(CBr)=C2 |
| InChI | InChI | 1.03 | InChI=1S/C10H15Br/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9H,4-6H2,1-2H3/t8-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | SNAIDRDMHGKCAX-RKDXNWHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)[C@@H]2CC=C(CBr)[C@H]1C2 |
| SMILES | CACTVS | 3.385 | CC1(C)[CH]2CC=C(CBr)[CH]1C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1([C@@H]2CC=C([C@H]1C2)CBr)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(C2CC=C(C1C2)CBr)C |
