HXI

(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]but-2-enylidene]cyclohexane-1,3-diol

Created: 2024-08-08
Last modified:  2024-08-21

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count2
Bond Count61
Aromatic Bond Count6
2D diagram of HXI
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Chemical Component Summary

Name(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]but-2-enylidene]cyclohexane-1,3-diol
Systematic Name (OpenEye OEToolkits)(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]but-2-enylidene]cyclohexane-1,3-diol
FormulaC25 H26 F6 O3
Molecular Weight488.463
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)(F)F)c2
SMILESOpenEye OEToolkits2.0.7CC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCC#CCC(C(F)(F)F)(C(F)(F)F)O
Canonical SMILESCACTVS3.385 CC(=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)/c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)(F)F)c2
Canonical SMILESOpenEye OEToolkits2.0.7 C/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCC#CCC(C(F)(F)F)(C(F)(F)F)O
InChIInChI1.06 InChI=1S/C25H26F6O3/c1-16(10-11-20-14-21(32)15-22(33)17(20)2)19-9-6-8-18(13-19)7-4-3-5-12-23(34,24(26,27)28)25(29,30)31/h6,8-11,13,21-22,32-34H,2,4,7,12,14-15H2,1H3/b16-10+,20-11-/t21-,22+/m1/s1
InChIKeyInChI1.06 YPFOJCHONFJOGI-SGTALLODSA-N