7DF
概要
| 表記: | Dihydropentalenolactone F |
| 別名: | (2R,4a'R,7a'R,9'R,9a'S)-6',6'-dimethyl-3'-oxooctahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid |
| 組成式: | C15 H20 O5 |
| 電荷: | 0 |
| 化学式量: | 280.316 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 | (2R,4a'R,7a'R,9'R,9a'S)-6',6'-dimethyl-3'-oxooctahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid |
| OpenEye OEToolkits | 2.0.5 | (1~{R},4~{a}~{S},5~{R},6~{a}~{R},9~{a}~{R})-8,8-dimethyl-2-oxidanylidene-spiro[4~{a},5,6,6~{a},7,9-hexahydro-4~{H}-pentaleno[1,6~{a}-c]pyran-1,2'-oxirane]-5-carboxylic 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 | 12.01 | C1C4C3(CC1(C)C)C2(OC2)C(=O)OCC3C(C(O)=O)C4 |
| InChI | InChI | 1.03 | InChI=1S/C15H20O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h8-10H,3-7H2,1-2H3,(H,16,17)/t8-,9-,10+,14-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | FLEPJXXPLHDGAH-XKSWNSKZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)C[C@H]2C[C@H]([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1(C)C[CH]2C[CH]([CH]3COC(=O)[C]4(CO4)[C]23C1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC1(C[C@H]2C[C@H]([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC1(CC2CC(C3C2(C1)C4(CO4)C(=O)OC3)C(=O)O)C |
