XIA
Summary
| Name: | (2R,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-oxidanyl-3,4-dihydrochromene-6-carboxylic acid |
| Synonyms: | xiamenmycin B |
| Formula: | C17 H22 O4 |
| Formal charge: | 0 |
| Formula weight: | 290.354 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{S})-2-methyl-2-(4-methylpent-3-enyl)-3-oxidanyl-3,4-dihydrochromene-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H22O4/c1-11(2)5-4-8-17(3)15(18)10-13-9-12(16(19)20)6-7-14(13)21-17/h5-7,9,15,18H,4,8,10H2,1-3H3,(H,19,20)/t15-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | ZBMFQFAGMKFJIS-DOTOQJQBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CCC[C@@]1(C)Oc2ccc(cc2C[C@@H]1O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)=CCC[C]1(C)Oc2ccc(cc2C[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=CCC[C@@]1([C@H](Cc2cc(ccc2O1)C(=O)O)O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=CCCC1(C(Cc2cc(ccc2O1)C(=O)O)O)C)C |
