[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate

C17H33F3O8SSi — CID 10906987

IUPAC[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate
SMILESCOCOC[C@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H33F3O8SSi/c1-15(2,3)30(7,8)25-10-13(28-29(21,22)17(18,19)20)14-12(9-24-11-23-6)26-16(4,5)27-14/h12-14H,9-11H2,1-8H3/t12-,13-,14+/m1/s1
InChIKeyJYCNLSDXHHYICD-MCIONIFRSA-N
MW482.59 g/mol
LogP3.38
Rot. Bonds10

About [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate

[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate (PubChem CID 10906987) has the molecular formula C17H33F3O8SSi and a molecular weight of 482.59 g/mol. Its IUPAC name is [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate
PubChem CID10906987
Molecular FormulaC17H33F3O8SSi
Molecular Weight482.59 g/mol
Exact Mass482.16
IUPAC Name[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate
SMILESCOCOC[C@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H33F3O8SSi/c1-15(2,3)30(7,8)25-10-13(28-29(21,22)17(18,19)20)14-12(9-24-11-23-6)26-16(4,5)27-14/h12-14H,9-11H2,1-8H3/t12-,13-,14+/m1/s1
InChIKeyJYCNLSDXHHYICD-MCIONIFRSA-N
XLogP3.38
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate?
The IUPAC name of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate (CID 10906987) is [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate is COCOC[C@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate?
The InChIKey is JYCNLSDXHHYICD-MCIONIFRSA-N. The full InChI is InChI=1S/C17H33F3O8SSi/c1-15(2,3)30(7,8)25-10-13(28-29(21,22)17(18,19)20)14-12(9-24-11-23-6)26-16(4,5)27-14/h12-14H,9-11H2,1-8H3/t12-,13-,14+/m1/s1.
What are the key properties of [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate?
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate has a molecular weight of 482.59 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-(methoxymethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 10906987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).