923
Summary
| Name: | (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one |
| Synonyms: | Aspulvinone J-CR |
| Formula: | C27 H28 O7 |
| Formal charge: | 0 |
| Formula weight: | 464.507 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one |
| OpenEye OEToolkits | 1.7.6 | (5Z)-4-oxidanyl-3-[(2R)-2-(2-oxidanylpropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-[[(2R)-2-(2-oxidanylpropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene]furan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3O/C(C(O)=C3c2cc1c(OC(C(O)(C)C)C1)cc2)=C\c5ccc4OC(C(O)(C)C)Cc4c5 |
| InChI | InChI | 1.03 | InChI=1S/C27H28O7/c1-26(2,30)21-12-16-9-14(5-7-18(16)32-21)10-20-24(28)23(25(29)34-20)15-6-8-19-17(11-15)13-22(33-19)27(3,4)31/h5-11,21-22,28,30-31H,12-13H2,1-4H3/b20-10-/t21-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | YPXKKOMPEGAWMY-JQOCIHOLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(O)[C@H]1Cc2cc(ccc2O1)\C=C3/OC(=O)C(=C3O)c4ccc5O[C@H](Cc5c4)C(C)(C)O |
| SMILES | CACTVS | 3.370 | CC(C)(O)[CH]1Cc2cc(ccc2O1)C=C3OC(=O)C(=C3O)c4ccc5O[CH](Cc5c4)C(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)([C@H]1Cc2cc(ccc2O1)/C=C\3/C(=C(C(=O)O3)c4ccc5c(c4)C[C@@H](O5)C(C)(C)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C1Cc2cc(ccc2O1)C=C3C(=C(C(=O)O3)c4ccc5c(c4)CC(O5)C(C)(C)O)O)O |
