[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

C40H48N2O11+2 — CID 157058820

IUPAC[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
SMILESC=C(OCc1ccc(COC(=O)c2ccc[n+]([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3C)c2)cc1)c1ccc[n+]([C@@H]2O[C@H](CC)[C@@H](C)[C@H]2OC(C)=O)c1
InChIInChI=1S/C40H48N2O11/c1-8-34-24(2)37(51-29(7)45)39(52-34)42-18-9-11-32(19-42)26(4)47-21-30-13-15-31(16-14-30)22-49-40(46)33-12-10-17-41(20-33)38-25(3)36(50-28(6)44)35(53-38)23-48-27(5)43/h9-20,24-25,34-39H,4,8,21-23H2,1-3,5-7H3/q+2/t24-,25-,34-,35-,36+,37-,38-,39-/m1/s1
InChIKeyQYXWNOZGWMWAHY-LQBPUZMFSA-N
MW732.83 g/mol
LogP4.71
Rot. Bonds14

About [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

[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 (PubChem CID 157058820) has the molecular formula C40H48N2O11+2 and a molecular weight of 732.83 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157058820
Molecular FormulaC40H48N2O11+2
Molecular Weight732.83 g/mol
Exact Mass732.32
IUPAC Name[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
SMILESC=C(OCc1ccc(COC(=O)c2ccc[n+]([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3C)c2)cc1)c1ccc[n+]([C@@H]2O[C@H](CC)[C@@H](C)[C@H]2OC(C)=O)c1
InChIInChI=1S/C40H48N2O11/c1-8-34-24(2)37(51-29(7)45)39(52-34)42-18-9-11-32(19-42)26(4)47-21-30-13-15-31(16-14-30)22-49-40(46)33-12-10-17-41(20-33)38-25(3)36(50-28(6)44)35(53-38)23-48-27(5)43/h9-20,24-25,34-39H,4,8,21-23H2,1-3,5-7H3/q+2/t24-,25-,34-,35-,36+,37-,38-,39-/m1/s1
InChIKeyQYXWNOZGWMWAHY-LQBPUZMFSA-N
XLogP4.71
TPSA140.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.83
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[(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
ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 169439502
[(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
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
[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
[(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 166721157
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate
CID 165053401
[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate
CID 149456850
[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 148638377

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(OCc1ccc(COC(=O)c2ccc[n+]([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3C)c2)cc1)c1ccc[n+]([C@@H]2O[C@H](CC)[C@@H](C)[C@H]2OC(C)=O)c1.
What is the InChIKey of [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?
The InChIKey is QYXWNOZGWMWAHY-LQBPUZMFSA-N. The full InChI is InChI=1S/C40H48N2O11/c1-8-34-24(2)37(51-29(7)45)39(52-34)42-18-9-11-32(19-42)26(4)47-21-30-13-15-31(16-14-30)22-49-40(46)33-12-10-17-41(20-33)38-25(3)36(50-28(6)44)35(53-38)23-48-27(5)43/h9-20,24-25,34-39H,4,8,21-23H2,1-3,5-7H3/q+2/t24-,25-,34-,35-,36+,37-,38-,39-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 732.83 g/mol, XLogP of 4.71, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157058820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).