ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

C19H24NO9+ — CID 169439502

IUPACethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1ccc[n+]([C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1
InChIInChI=1S/C19H24NO9/c1-5-25-19(24)14-7-6-8-20(9-14)18-17(28-13(4)23)16(27-12(3)22)15(29-18)10-26-11(2)21/h6-9,15-18H,5,10H2,1-4H3/q+1/t15-,16-,17-,18+/m1/s1
InChIKeyYMUIBEWJWTUJQV-TVFCKZIOSA-N
MW410.40 g/mol
LogP0.47
Rot. Bonds7

About ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (PubChem CID 169439502) has the molecular formula C19H24NO9+ and a molecular weight of 410.40 g/mol. Its IUPAC name is ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
PubChem CID169439502
Molecular FormulaC19H24NO9+
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Nameethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1ccc[n+]([C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1
InChIInChI=1S/C19H24NO9/c1-5-25-19(24)14-7-6-8-20(9-14)18-17(28-13(4)23)16(27-12(3)22)15(29-18)10-26-11(2)21/h6-9,15-18H,5,10H2,1-4H3/q+1/t15-,16-,17-,18+/m1/s1
InChIKeyYMUIBEWJWTUJQV-TVFCKZIOSA-N
XLogP0.47
TPSA118.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide
CID 171375970
1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidothioate;hydrobromide
CID 171375969
[(2S,3R,4R,5R)-4-acetyloxy-5-[3-[2-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]ethylcarbamoyl]pyridin-1-ium-1-yl]-3-methyloxolan-2-yl]methyl acetate
CID 170058845
[4-[(E)-2-[3,5-bis[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 130443285
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate
CID 91420073
[4-[1-[1-[(2R,3R,4R,5R)-3-acetyloxy-5-ethyl-4-methyloxolan-2-yl]pyridin-1-ium-3-yl]ethenoxymethyl]phenyl]methyl 1-[(2R,3R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 157058820
[(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 166721157
[(E)-4-[1-[1-[(3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]pyridin-1-ium-3-yl]ethenoxy]but-2-enyl] 1-[(2R,3R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 161362607
[(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 130188379
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 169012699
[(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 146462888
[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate
CID 149456850

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
The IUPAC name of ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (CID 169439502) is ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is CCOC(=O)c1ccc[n+]([C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1.
What is the InChIKey of ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
The InChIKey is YMUIBEWJWTUJQV-TVFCKZIOSA-N. The full InChI is InChI=1S/C19H24NO9/c1-5-25-19(24)14-7-6-8-20(9-14)18-17(28-13(4)23)16(27-12(3)22)15(29-18)10-26-11(2)21/h6-9,15-18H,5,10H2,1-4H3/q+1/t15-,16-,17-,18+/m1/s1.
What are the key properties of ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 410.40 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 169439502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).