[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate

C27H39F3N2O11S — CID 118561915

IUPAC[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H38N2O8.CHF3O3S/c1-24(2,3)21(30)33-14-16-17(35-22(31)25(4,5)6)18(36-23(32)26(7,8)9)20(34-16)28-12-10-11-15(13-28)19(27)29;2-1(3,4)8(5,6)7/h10-13,16-18,20H,14H2,1-9H3,(H-,27,29);(H,5,6,7)/t16-,17-,18-,20-;/m1./s1
InChIKeyRPJAXROMDBLJHP-XLZRZFRKSA-N
MW656.67 g/mol
LogP2.53
Rot. Bonds6

About [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate

[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate (PubChem CID 118561915) has the molecular formula C27H39F3N2O11S and a molecular weight of 656.67 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate
PubChem CID118561915
Molecular FormulaC27H39F3N2O11S
Molecular Weight656.67 g/mol
Exact Mass656.22
IUPAC Name[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H38N2O8.CHF3O3S/c1-24(2,3)21(30)33-14-16-17(35-22(31)25(4,5)6)18(36-23(32)26(7,8)9)20(34-16)28-12-10-11-15(13-28)19(27)29;2-1(3,4)8(5,6)7/h10-13,16-18,20H,14H2,1-9H3,(H-,27,29);(H,5,6,7)/t16-,17-,18-,20-;/m1./s1
InChIKeyRPJAXROMDBLJHP-XLZRZFRKSA-N
XLogP2.53
TPSA192.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate (CID 118561915) is [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate is CC(C)(C)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate?
The InChIKey is RPJAXROMDBLJHP-XLZRZFRKSA-N. The full InChI is InChI=1S/C26H38N2O8.CHF3O3S/c1-24(2,3)21(30)33-14-16-17(35-22(31)25(4,5)6)18(36-23(32)26(7,8)9)20(34-16)28-12-10-11-15(13-28)19(27)29;2-1(3,4)8(5,6)7/h10-13,16-18,20H,14H2,1-9H3,(H-,27,29);(H,5,6,7)/t16-,17-,18-,20-;/m1./s1.
What are the key properties of [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate?
[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate has a molecular weight of 656.67 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate;trifluoromethanesulfonate is sourced from PubChem (CID 118561915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).