[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate

C15H27F3O7SSi — CID 10717787

IUPAC[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C15H27F3O7SSi/c1-13(2,3)27(6,7)21-8-9-10(25-26(19,20)15(16,17)18)11-12(22-9)24-14(4,5)23-11/h9-12H,8H2,1-7H3/t9-,10-,11-,12-/m1/s1
InChIKeyHRIHZWVTYMUESZ-DDHJBXDOSA-N
MW436.52 g/mol
LogP3.12
Rot. Bonds5

About [(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate

[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate (PubChem CID 10717787) has the molecular formula C15H27F3O7SSi and a molecular weight of 436.52 g/mol. Its IUPAC name is [(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
PubChem CID10717787
Molecular FormulaC15H27F3O7SSi
Molecular Weight436.52 g/mol
Exact Mass436.12
IUPAC Name[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C15H27F3O7SSi/c1-13(2,3)27(6,7)21-8-9-10(25-26(19,20)15(16,17)18)11-12(22-9)24-14(4,5)23-11/h9-12H,8H2,1-7H3/t9-,10-,11-,12-/m1/s1
InChIKeyHRIHZWVTYMUESZ-DDHJBXDOSA-N
XLogP3.12
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate (CID 10717787) is [(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate is CC1(C)O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate?
The InChIKey is HRIHZWVTYMUESZ-DDHJBXDOSA-N. The full InChI is InChI=1S/C15H27F3O7SSi/c1-13(2,3)27(6,7)21-8-9-10(25-26(19,20)15(16,17)18)11-12(22-9)24-14(4,5)23-11/h9-12H,8H2,1-7H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of [(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate?
[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate has a molecular weight of 436.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10717787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).