1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid)

C32H48F6N4O18S2+2 — CID 159859516

IUPAC1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid)
SMILESCC1(C)OC2[C@H](O1)C(CO)O[C@H]2[n+]1cccc(C(N)=O)c1.COC(C)(C)OC.NC(=O)c1ccc[n+]([C@@H]2OC(CO)[C@@H](O)C2O)c1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H18N2O5.C11H14N2O5.C5H12O2.2CHF3O3S/c1-14(2)20-10-9(7-17)19-13(11(10)21-14)16-5-3-4-8(6-16)12(15)18;12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11;1-5(2,6-3)7-4;2*2-1(3,4)8(5,6)7/h3-6,9-11,13,17H,7H2,1-2H3,(H-,15,18);1-4,7-9,11,14-16H,5H2,(H-,12,17);1-4H3;2*(H,5,6,7)/p+2/t9?,10-,11?,13-;7?,8-,9?,11-;;;/m11.../s1
InChIKeyWSLDUMBWPIEXRX-MSEGGTQMSA-P
MW954.87 g/mol
LogP-1.03
Rot. Bonds8

About 1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid)

1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid) (PubChem CID 159859516) has the molecular formula C32H48F6N4O18S2+2 and a molecular weight of 954.87 g/mol. Its IUPAC name is 1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid).

Molecular Properties

Compound Name1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid)
PubChem CID159859516
Molecular FormulaC32H48F6N4O18S2+2
Molecular Weight954.87 g/mol
Exact Mass954.23
IUPAC Name1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid)
SMILESCC1(C)OC2[C@H](O1)C(CO)O[C@H]2[n+]1cccc(C(N)=O)c1.COC(C)(C)OC.NC(=O)c1ccc[n+]([C@@H]2OC(CO)[C@@H](O)C2O)c1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H18N2O5.C11H14N2O5.C5H12O2.2CHF3O3S/c1-14(2)20-10-9(7-17)19-13(11(10)21-14)16-5-3-4-8(6-16)12(15)18;12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11;1-5(2,6-3)7-4;2*2-1(3,4)8(5,6)7/h3-6,9-11,13,17H,7H2,1-2H3,(H-,15,18);1-4,7-9,11,14-16H,5H2,(H-,12,17);1-4H3;2*(H,5,6,7)/p+2/t9?,10-,11?,13-;7?,8-,9?,11-;;;/m11.../s1
InChIKeyWSLDUMBWPIEXRX-MSEGGTQMSA-P
XLogP-1.03
TPSA338.98 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.87
LogP ≤ 5-1.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze 1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid)?
The IUPAC name of 1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid) (CID 159859516) is 1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid).
What is the SMILES notation for 1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid)?
The canonical SMILES for 1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid) is CC1(C)OC2[C@H](O1)C(CO)O[C@H]2[n+]1cccc(C(N)=O)c1.COC(C)(C)OC.NC(=O)c1ccc[n+]([C@@H]2OC(CO)[C@@H](O)C2O)c1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid)?
The InChIKey is WSLDUMBWPIEXRX-MSEGGTQMSA-P. The full InChI is InChI=1S/C14H18N2O5.C11H14N2O5.C5H12O2.2CHF3O3S/c1-14(2)20-10-9(7-17)19-13(11(10)21-14)16-5-3-4-8(6-16)12(15)18;12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11;1-5(2,6-3)7-4;2*2-1(3,4)8(5,6)7/h3-6,9-11,13,17H,7H2,1-2H3,(H-,15,18);1-4,7-9,11,14-16H,5H2,(H-,12,17);1-4H3;2*(H,5,6,7)/p+2/t9?,10-,11?,13-;7?,8-,9?,11-;;;/m11.../s1.
What are the key properties of 1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid)?
1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid) has a molecular weight of 954.87 g/mol, XLogP of -1.03, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide;1-[(2R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide;2,2-dimethoxypropane;bis(trifluoromethanesulfonic acid) is sourced from PubChem (CID 159859516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).