7E3
Summary
| Name: | 5-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid |
| Formula: | C29 H27 Cl O8 S |
| Formal charge: | 0 |
| Formula weight: | 571.038 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid |
| OpenEye OEToolkits | 2.0.6 | 5-[4-[(1~{S},4~{S},6~{R})-6-(3-chloranylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=1(C3CC(C(C=1c2ccc(cc2)OCCCCC(O)=O)O3)S(Oc4cccc(c4)Cl)(=O)=O)c5ccc(cc5)O |
| InChI | InChI | 1.03 | InChI=1S/C29H27ClO8S/c30-20-4-3-5-23(16-20)38-39(34,35)25-17-24-27(18-7-11-21(31)12-8-18)28(29(25)37-24)19-9-13-22(14-10-19)36-15-2-1-6-26(32)33/h3-5,7-14,16,24-25,29,31H,1-2,6,15,17H2,(H,32,33)/t24-,25+,29+/m0/s1 |
| InChIKey | InChI | 1.03 | HNARFQKWJFMVHB-BOCWGRARSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Cl)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCCCC(=O)O)c5ccc(cc5)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCCC(=O)O)c5ccc(cc5)O |
