31J
概要
| 表記: | 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one |
| 組成式: | C17 H22 O6 |
| 電荷: | 0 |
| 化学式量: | 322.353 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-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one |
| OpenEye OEToolkits | 1.9.2 | 6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-7-oxidanyl-chromen-2-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 | O=C2Oc1c(c(O)c(OC)cc1C(=C2CCOCCOC)C)C |
| InChI | InChI | 1.03 | InChI=1S/C17H22O6/c1-10-12(5-6-22-8-7-20-3)17(19)23-16-11(2)15(18)14(21-4)9-13(10)16/h9,18H,5-8H2,1-4H3 |
| InChIKey | InChI | 1.03 | CREFVEORJKJSQY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O |
| SMILES | CACTVS | 3.385 | COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(c(cc2c1OC(=O)C(=C2C)CCOCCOC)OC)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(c(cc2c1OC(=O)C(=C2C)CCOCCOC)OC)O |
