[4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate

C34H51F3O7SSi — CID 22033438

About [4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate

[4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate (PubChem CID 22033438) has the molecular formula C34H51F3O7SSi and a molecular weight of 688.92 g/mol. Its IUPAC name is [4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate
• PubChem CID: 22033438
• Molecular Formula: C34H51F3O7SSi
• Molecular Weight: 688.92 g/mol
• Exact Mass: 688.31
• IUPAC Name: [4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate
• SMILES: COCOc1ccc2c(c1)OCC(C)(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C2CCCCCCCCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C34H51F3O7SSi/c1-32(2,3)46(6,7)43-22-14-12-10-8-9-11-13-15-30-29-21-20-28(42-25-40-5)23-31(29)41-24-33(30,4)26-16-18-27(19-17-26)44-45(38,39)34(35,36)37/h16-21,23,30H,8-15,22,24-25H2,1-7H3
• InChIKey: MWUMKTNWIJTGLA-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.92
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate?

The IUPAC name of [4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate (CID 22033438) is [4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate.

What is the SMILES notation for [4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate?

The canonical SMILES for [4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate is COCOc1ccc2c(c1)OCC(C)(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C2CCCCCCCCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate?

The InChIKey is MWUMKTNWIJTGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51F3O7SSi/c1-32(2,3)46(6,7)43-22-14-12-10-8-9-11-13-15-30-29-21-20-28(42-25-40-5)23-31(29)41-24-33(30,4)26-16-18-27(19-17-26)44-45(38,39)34(35,36)37/h16-21,23,30H,8-15,22,24-25H2,1-7H3.

What are the key properties of [4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate?

[4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 688.92 g/mol, XLogP of 9.47, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22033438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).