[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate

C30H59F3O7SSi2 — CID 11239329

About [(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate

[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate (PubChem CID 11239329) has the molecular formula C30H59F3O7SSi2 and a molecular weight of 677.03 g/mol. Its IUPAC name is [(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate
• PubChem CID: 11239329
• Molecular Formula: C30H59F3O7SSi2
• Molecular Weight: 677.03 g/mol
• Exact Mass: 676.35
• IUPAC Name: [(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate
• SMILES: CC(C)(C)[Si](C)(C)O[C@H](CCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC(=O)O1)COS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C30H59F3O7SSi2/c1-28(2,3)42(7,8)39-24(23-37-41(35,36)30(31,32)33)19-17-15-13-11-12-14-16-18-20-26(25-21-22-27(34)38-25)40-43(9,10)29(4,5)6/h24-26H,11-23H2,1-10H3/t24-,25-,26-/m1/s1
• InChIKey: UCJIMYKISAZQCF-TWJOJJKGSA-N
• XLogP: 9.24
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.03
LogP ≤ 5	9.24
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate?

The IUPAC name of [(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate (CID 11239329) is [(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate.

What is the SMILES notation for [(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate?

The canonical SMILES for [(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)O[C@H](CCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC(=O)O1)COS(=O)(=O)C(F)(F)F.

What is the InChIKey of [(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate?

The InChIKey is UCJIMYKISAZQCF-TWJOJJKGSA-N. The full InChI is InChI=1S/C30H59F3O7SSi2/c1-28(2,3)42(7,8)39-24(23-37-41(35,36)30(31,32)33)19-17-15-13-11-12-14-16-18-20-26(25-21-22-27(34)38-25)40-43(9,10)29(4,5)6/h24-26H,11-23H2,1-10H3/t24-,25-,26-/m1/s1.

What are the key properties of [(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate?

[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate has a molecular weight of 677.03 g/mol, XLogP of 9.24, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R)-5-oxooxolan-2-yl]tridecyl] trifluoromethanesulfonate is sourced from PubChem (CID 11239329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).