7JY

7-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid

Created: 2016-11-02
Last modified:  2017-01-18

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count3
Bond Count76
Aromatic Bond Count18
2D diagram of 7JY
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Chemical Component Summary

Name7-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid
Systematic Name (OpenEye OEToolkits)7-[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]heptanoic acid
FormulaC31 H31 Cl O8 S
Molecular Weight599.091
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C=1(C3CC(C(C=1c2ccc(cc2)OCCCCCCC(=O)O)O3)S(=O)(=O)Oc4cc(ccc4)Cl)c5ccc(cc5)O
SMILESCACTVS3.385OC(=O)CCCCCCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5
SMILESOpenEye OEToolkits2.0.6c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCCCCC(=O)O)c5ccc(cc5)O
Canonical SMILESCACTVS3.385 OC(=O)CCCCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(cc(c1)Cl)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCCCCCC(=O)O)c5ccc(cc5)O
InChIInChI1.03 InChI=1S/C31H31ClO8S/c32-22-6-5-7-25(18-22)40-41(36,37)27-19-26-29(20-9-13-23(33)14-10-20)30(31(27)39-26)21-11-15-24(16-12-21)38-17-4-2-1-3-8-28(34)35/h5-7,9-16,18,26-27,31,33H,1-4,8,17,19H2,(H,34,35)/t26-,27+,31+/m0/s1
InChIKeyInChI1.03 PNGZUHNZQOIDIO-SWFBWHSRSA-N

Related Resource References

Resource NameReference
PubChem 137348628