[(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate

C24H33F3N2O11S — CID 118561917

About [(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate

[(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate (PubChem CID 118561917) has the molecular formula C24H33F3N2O11S and a molecular weight of 614.59 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate
• PubChem CID: 118561917
• Molecular Formula: C24H33F3N2O11S
• Molecular Weight: 614.59 g/mol
• Exact Mass: 614.18
• IUPAC Name: [(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate
• SMILES: CCCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C23H32N2O8.CHF3O3S/c1-4-8-17(26)30-14-16-20(32-18(27)9-5-2)21(33-19(28)10-6-3)23(31-16)25-12-7-11-15(13-25)22(24)29;2-1(3,4)8(5,6)7/h7,11-13,16,20-21,23H,4-6,8-10,14H2,1-3H3,(H-,24,29);(H,5,6,7)/t16-,20-,21-,23-;/m1./s1
• InChIKey: YCHIYMRQPSHWST-URHPNRPLSA-N
• XLogP: 1.79
• TPSA: 192.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.59
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate (CID 118561917) is [(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate is CCCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate?

The InChIKey is YCHIYMRQPSHWST-URHPNRPLSA-N. The full InChI is InChI=1S/C23H32N2O8.CHF3O3S/c1-4-8-17(26)30-14-16-20(32-18(27)9-5-2)21(33-19(28)10-6-3)23(31-16)25-12-7-11-15(13-25)22(24)29;2-1(3,4)8(5,6)7/h7,11-13,16,20-21,23H,4-6,8-10,14H2,1-3H3,(H-,24,29);(H,5,6,7)/t16-,20-,21-,23-;/m1./s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate?

[(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate has a molecular weight of 614.59 g/mol, XLogP of 1.79, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-di(butanoyloxy)-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl butanoate;trifluoromethanesulfonate is sourced from PubChem (CID 118561917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).