[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride

C17H21ClN2O8 — CID 158840991

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride
SMILESCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.[Cl-]
InChIInChI=1S/C17H20N2O8.ClH/c1-9(20)24-8-13-14(25-10(2)21)15(26-11(3)22)17(27-13)19-6-4-5-12(7-19)16(18)23;/h4-7,13-15,17H,8H2,1-3H3,(H-,18,23);1H/t13-,14-,15-,17-;/m1./s1
InChIKeyZGVWQOFMCJVXOV-DMHJLRFJSA-N
MW416.81 g/mol
LogP-3.60
Rot. Bonds6

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride (PubChem CID 158840991) has the molecular formula C17H21ClN2O8 and a molecular weight of 416.81 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride
PubChem CID158840991
Molecular FormulaC17H21ClN2O8
Molecular Weight416.81 g/mol
Exact Mass416.10
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride
SMILESCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.[Cl-]
InChIInChI=1S/C17H20N2O8.ClH/c1-9(20)24-8-13-14(25-10(2)21)15(26-11(3)22)17(27-13)19-6-4-5-12(7-19)16(18)23;/h4-7,13-15,17H,8H2,1-3H3,(H-,18,23);1H/t13-,14-,15-,17-;/m1./s1
InChIKeyZGVWQOFMCJVXOV-DMHJLRFJSA-N
XLogP-3.60
TPSA135.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 5-3.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride (CID 158840991) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride is CC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.[Cl-].
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride?
The InChIKey is ZGVWQOFMCJVXOV-DMHJLRFJSA-N. The full InChI is InChI=1S/C17H20N2O8.ClH/c1-9(20)24-8-13-14(25-10(2)21)15(26-11(3)22)17(27-13)19-6-4-5-12(7-19)16(18)23;/h4-7,13-15,17H,8H2,1-3H3,(H-,18,23);1H/t13-,14-,15-,17-;/m1./s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride has a molecular weight of 416.81 g/mol, XLogP of -3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate chloride is sourced from PubChem (CID 158840991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).