7E3

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

Created: 2016-10-28
Last modified:  2017-01-18

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count3
Bond Count70
Aromatic Bond Count18
2D diagram of 7E3
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Chemical Component Summary

Name5-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid
Systematic Name (OpenEye OEToolkits)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
FormulaC29 H27 Cl O8 S
Molecular Weight571.038
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C=1(C3CC(C(C=1c2ccc(cc2)OCCCCC(O)=O)O3)S(Oc4cccc(c4)Cl)(=O)=O)c5ccc(cc5)O
SMILESCACTVS3.385OC(=O)CCCCOc1ccc(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)OCCCCC(=O)O)c5ccc(cc5)O
Canonical SMILESCACTVS3.385 OC(=O)CCCCOc1ccc(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)OCCCCC(=O)O)c5ccc(cc5)O
InChIInChI1.03 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
InChIKeyInChI1.03 HNARFQKWJFMVHB-BOCWGRARSA-N

Related Resource References

Resource NameReference
PubChem 123133780