2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate

C17H24F3NO8S2 — CID 10345497

IUPAC2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate
SMILESC[n+]1ccsc1[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H24NO5S.CHF3O3S/c1-15(2)18-8-9(20-15)10-11-12(22-16(3,4)21-11)13(19-10)14-17(5)6-7-23-14;2-1(3,4)8(5,6)7/h6-7,9-13H,8H2,1-5H3;(H,5,6,7)/q+1;/p-1/t9-,10-,11+,12+,13-;/m1./s1
InChIKeyCOHOUDAMAQTHJF-RLBMKGCXSA-M
MW491.51 g/mol
LogP1.74
Rot. Bonds2

About 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate

2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate (PubChem CID 10345497) has the molecular formula C17H24F3NO8S2 and a molecular weight of 491.51 g/mol. Its IUPAC name is 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate
PubChem CID10345497
Molecular FormulaC17H24F3NO8S2
Molecular Weight491.51 g/mol
Exact Mass491.09
IUPAC Name2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate
SMILESC[n+]1ccsc1[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H24NO5S.CHF3O3S/c1-15(2)18-8-9(20-15)10-11-12(22-16(3,4)21-11)13(19-10)14-17(5)6-7-23-14;2-1(3,4)8(5,6)7/h6-7,9-13H,8H2,1-5H3;(H,5,6,7)/q+1;/p-1/t9-,10-,11+,12+,13-;/m1./s1
InChIKeyCOHOUDAMAQTHJF-RLBMKGCXSA-M
XLogP1.74
TPSA107.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate (CID 10345497) is 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate is C[n+]1ccsc1[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate?
The InChIKey is COHOUDAMAQTHJF-RLBMKGCXSA-M. The full InChI is InChI=1S/C16H24NO5S.CHF3O3S/c1-15(2)18-8-9(20-15)10-11-12(22-16(3,4)21-11)13(19-10)14-17(5)6-7-23-14;2-1(3,4)8(5,6)7/h6-7,9-13H,8H2,1-5H3;(H,5,6,7)/q+1;/p-1/t9-,10-,11+,12+,13-;/m1./s1.
What are the key properties of 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate?
2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate has a molecular weight of 491.51 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1,3-thiazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 10345497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).