A1IQO

(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

Created: 2024-10-02
Last modified:  2024-12-11

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count5
Bond Count67
Aromatic Bond Count0
2D diagram of A1IQO
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Chemical Component Summary

Name(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Systematic Name (OpenEye OEToolkits)(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
FormulaC26 H36 O2 Si
Molecular Weight408.648
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[C]12CCCC(=CC=C3C[CH](O)C[CH](O)C3=C)[CH]1CC[CH]2C#CC#C[Si](C)(C)C
SMILESOpenEye OEToolkits2.0.7CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C#CC#C[Si](C)(C)C
Canonical SMILESCACTVS3.385 C[C@]12CCCC(=C\C=C3\C[C@@H](O)C[C@H](O)C3=C)/[C@@H]1CC[C@@H]2C#CC#C[Si](C)(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C#CC#C[Si](C)(C)C
InChIInChI1.06 InChI=1S/C26H36O2Si/c1-19-21(17-23(27)18-25(19)28)12-11-20-9-8-15-26(2)22(13-14-24(20)26)10-6-7-16-29(3,4)5/h11-12,22-25,27-28H,1,8-9,13-15,17-18H2,2-5H3/b20-11+,21-12-/t22-,23+,24-,25-,26+/m0/s1
InChIKeyInChI1.06 SVRDOTHFFYRNNJ-DEIDFBEBSA-N