4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate

C65H103F3O6SSi2 — CID 159486614

IUPAC4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
SMILESCCC(CC)(c1ccc(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)c(C)c1
InChIInChI=1S/C33H51F3O4SSi.C32H52O2Si/c1-13-32(14-2,27-18-19-28(24(4)22-27)39-41(37,38)33(34,35)36)26-17-15-25(23(3)21-26)16-20-29(30(5,6)7)40-42(11,12)31(8,9)10;1-13-32(14-2,27-18-19-28(33)24(4)22-27)26-17-15-25(23(3)21-26)16-20-29(30(5,6)7)34-35(11,12)31(8,9)10/h15,17-19,21-22,29H,13-14,16,20H2,1-12H3;15,17-19,21-22,29,33H,13-14,16,20H2,1-12H3
InChIKeyLXQXCEBWQZJGFV-UHFFFAOYSA-N
MW1125.77 g/mol
LogP19.49
Rot. Bonds20

About 4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate

4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate (PubChem CID 159486614) has the molecular formula C65H103F3O6SSi2 and a molecular weight of 1125.77 g/mol. Its IUPAC name is 4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
PubChem CID159486614
Molecular FormulaC65H103F3O6SSi2
Molecular Weight1125.77 g/mol
Exact Mass1124.70
IUPAC Name4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
SMILESCCC(CC)(c1ccc(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)c(C)c1
InChIInChI=1S/C33H51F3O4SSi.C32H52O2Si/c1-13-32(14-2,27-18-19-28(24(4)22-27)39-41(37,38)33(34,35)36)26-17-15-25(23(3)21-26)16-20-29(30(5,6)7)40-42(11,12)31(8,9)10;1-13-32(14-2,27-18-19-28(33)24(4)22-27)26-17-15-25(23(3)21-26)16-20-29(30(5,6)7)34-35(11,12)31(8,9)10/h15,17-19,21-22,29H,13-14,16,20H2,1-12H3;15,17-19,21-22,29,33H,13-14,16,20H2,1-12H3
InChIKeyLXQXCEBWQZJGFV-UHFFFAOYSA-N
XLogP19.49
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.77
LogP ≤ 519.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of 4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate (CID 159486614) is 4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for 4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for 4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate is CCC(CC)(c1ccc(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)c(C)c1.
What is the InChIKey of 4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate?
The InChIKey is LXQXCEBWQZJGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51F3O4SSi.C32H52O2Si/c1-13-32(14-2,27-18-19-28(24(4)22-27)39-41(37,38)33(34,35)36)26-17-15-25(23(3)21-26)16-20-29(30(5,6)7)40-42(11,12)31(8,9)10;1-13-32(14-2,27-18-19-28(33)24(4)22-27)26-17-15-25(23(3)21-26)16-20-29(30(5,6)7)34-35(11,12)31(8,9)10/h15,17-19,21-22,29H,13-14,16,20H2,1-12H3;15,17-19,21-22,29,33H,13-14,16,20H2,1-12H3.
What are the key properties of 4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate?
4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate has a molecular weight of 1125.77 g/mol, XLogP of 19.49, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 159486614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).