7E1
Summary
| Name: | 6-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid |
| Synonyms: | (E)-6-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)hex-5-enoic acid |
| Formula: | C30 H27 Cl O7 S |
| Formal charge: | 0 |
| Formula weight: | 567.049 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid |
| OpenEye OEToolkits | 2.0.6 | 6-[4-[(1~{S},4~{S},6~{R})-6-(3-chloranylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl]hex-5-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(ccc(c1)O)C4=C(c2ccc([C@H]=CCCCC(O)=O)cc2)C5C(S(Oc3cc(Cl)ccc3)(=O)=O)CC4O5 |
| InChI | InChI | 1.03 | InChI=1S/C30H27ClO7S/c31-22-6-4-7-24(17-22)38-39(35,36)26-18-25-28(20-13-15-23(32)16-14-20)29(30(26)37-25)21-11-9-19(10-12-21)5-2-1-3-8-27(33)34/h2,4-7,9-17,25-26,30,32H,1,3,8,18H2,(H,33,34)/t25-,26+,30+/m0/s1 |
| InChIKey | InChI | 1.03 | FINMBDLAPNASJO-LUXHBGHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCC=Cc1ccc(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)CCCC=Cc1ccc(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)C=CCCCC(=O)O)c5ccc(cc5)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)C=CCCCC(=O)O)c5ccc(cc5)O |
