7M4

6-{4-[(1S,4S,6S)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid

Created: 2016-11-16
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 7M4
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Chemical Component Summary

Name6-{4-[(1S,4S,6S)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid
Systematic Name (OpenEye OEToolkits)6-[4-[(1~{S},4~{S},6~{S})-6-(4-bromanylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl]hex-5-enoic acid
FormulaC30 H27 Br O7 S
Molecular Weight611.5
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C2(=C(c1ccc(cc1)O)C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)[C@H]=CCCCC(=O)O
SMILESCACTVS3.385OC(=O)CCCC=Cc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1C=CCCCC(=O)O)C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O
Canonical SMILESCACTVS3.385 OC(=O)CCCC=Cc1ccc(cc1)C2=C([C@@H]3C[C@@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(ccc1C=CCCCC(=O)O)C2=C([C@@H]3C[C@@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O
InChIInChI1.03 InChI=1S/C30H27BrO7S/c31-22-12-16-24(17-13-22)38-39(35,36)26-18-25-28(20-10-14-23(32)15-11-20)29(30(26)37-25)21-8-6-19(7-9-21)4-2-1-3-5-27(33)34/h2,4,6-17,25-26,30,32H,1,3,5,18H2,(H,33,34)/t25-,26-,30+/m0/s1
InChIKeyInChI1.03 ONWQWJZTSQBLEH-BRWNIOCJSA-N

Related Resource References

Resource NameReference
PubChem 137348645