JNP
概要
| 表記: | 7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one |
| 組成式: | C11 H12 O3 |
| 電荷: | 0 |
| 化学式量: | 192.211 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 | 7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one |
| OpenEye OEToolkits | 2.0.6 | 2,2-dimethyl-7-oxidanyl-3~{H}-chromen-4-one |
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 | c2(O)cc1OC(C)(C)CC(c1cc2)=O |
| InChI | InChI | 1.03 | InChI=1S/C11H12O3/c1-11(2)6-9(13)8-4-3-7(12)5-10(8)14-11/h3-5,12H,6H2,1-2H3 |
| InChIKey | InChI | 1.03 | PHEWNYMTGPOCOP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CC(=O)c2ccc(O)cc2O1 |
| SMILES | CACTVS | 3.385 | CC1(C)CC(=O)c2ccc(O)cc2O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1(CC(=O)c2ccc(cc2O1)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(CC(=O)c2ccc(cc2O1)O)C |
