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

C17H21N2O8+ — CID 11005047

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H20N2O8/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)/p+1/t13-,14-,15-,17-/m1/s1
InChIKeyDXSOWJVKAHCNAX-KCYZZUKISA-O
MW381.36 g/mol
LogP-0.60
Rot. Bonds6

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

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 11005047) has the molecular formula C17H21N2O8+ and a molecular weight of 381.36 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.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate
PubChem CID11005047
Molecular FormulaC17H21N2O8+
Molecular Weight381.36 g/mol
Exact Mass381.13
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H20N2O8/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)/p+1/t13-,14-,15-,17-/m1/s1
InChIKeyDXSOWJVKAHCNAX-KCYZZUKISA-O
XLogP-0.60
TPSA135.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 5-0.60
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?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate (CID 11005047) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate.
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?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate 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.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is DXSOWJVKAHCNAX-KCYZZUKISA-O. The full InChI is InChI=1S/C17H20N2O8/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)/p+1/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?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 381.36 g/mol, XLogP of -0.60, 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 is sourced from PubChem (CID 11005047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).