[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

C69H111F9O14SSi3 — CID 161155874

About [tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 161155874) has the molecular formula C69H111F9O14SSi3 and a molecular weight of 1451.94 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 161155874
• Molecular Formula: C69H111F9O14SSi3
• Molecular Weight: 1451.94 g/mol
• Exact Mass: 1450.69
• IUPAC Name: [tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: C.CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F.COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](COc2cccc(C(F)(F)F)c2)O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H61F3O5Si2.C24H31F3O6.C7H15F3O3SSi.CH4/c1-27-24-33(45-47(11,12)36(5,6)7)32(20-15-13-14-16-21-34(41)42-8)31(27)23-22-30(44-46(9,10)35(2,3)4)26-43-29-19-17-18-28(25-29)37(38,39)40;1-32-23(31)10-5-3-2-4-9-19-20(22(30)14-21(19)29)12-11-17(28)15-33-18-8-6-7-16(13-18)24(25,26)27;1-6(2,3)15(4,5)13-14(11,12)7(8,9)10;/h13,15,17-19,22-23,25,27,30-33H,14,16,20-21,24,26H2,1-12H3;2,4,6-8,11-13,17,19-22,28-30H,3,5,9-10,14-15H2,1H3;1-5H3;1H4/b15-13-,23-22+;4-2-,12-11+;;/t27-,30-,31+,32-,33+;17-,19-,20-,21+,22-;;/m11../s1
• InChIKey: UPHBEOLXQHLRJA-UAJZYSDDSA-N
• XLogP: 18.13
• TPSA: 193.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.94
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The IUPAC name of [tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (CID 161155874) is [tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for [tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for [tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is C.CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F.COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](COc2cccc(C(F)(F)F)c2)O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The InChIKey is UPHBEOLXQHLRJA-UAJZYSDDSA-N. The full InChI is InChI=1S/C37H61F3O5Si2.C24H31F3O6.C7H15F3O3SSi.CH4/c1-27-24-33(45-47(11,12)36(5,6)7)32(20-15-13-14-16-21-34(41)42-8)31(27)23-22-30(44-46(9,10)35(2,3)4)26-43-29-19-17-18-28(25-29)37(38,39)40;1-32-23(31)10-5-3-2-4-9-19-20(22(30)14-21(19)29)12-11-17(28)15-33-18-8-6-7-16(13-18)24(25,26)27;1-6(2,3)15(4,5)13-14(11,12)7(8,9)10;/h13,15,17-19,22-23,25,27,30-33H,14,16,20-21,24,26H2,1-12H3;2,4,6-8,11-13,17,19-22,28-30H,3,5,9-10,14-15H2,1H3;1-5H3;1H4/b15-13-,23-22+;4-2-,12-11+;;/t27-,30-,31+,32-,33+;17-,19-,20-,21+,22-;;/m11../s1.

What are the key properties of [tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 1451.94 g/mol, XLogP of 18.13, 28 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 161155874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).