[(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

C35H46N2O9+2 — CID 161362607

IUPAC[(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
SMILESC=C(OC/C=C/COC(=O)c1ccc[n+]([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2C)c1)c1ccc[n+](C2O[C@H](CC)[C@@H](C)[C@H]2C)c1
InChIInChI=1S/C35H46N2O9/c1-8-30-22(2)23(3)33(45-30)36-15-11-13-28(19-36)25(5)41-17-9-10-18-42-35(40)29-14-12-16-37(20-29)34-24(4)32(44-27(7)39)31(46-34)21-43-26(6)38/h9-16,19-20,22-24,30-34H,5,8,17-18,21H2,1-4,6-7H3/q+2/b10-9+/t22-,23+,24+,30+,31+,32-,33?,34+/m0/s1
InChIKeyASMTUTURCLMPOD-PIYGQMKDSA-N
MW638.76 g/mol
LogP4.27
Rot. Bonds13

About [(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

[(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 (PubChem CID 161362607) has the molecular formula C35H46N2O9+2 and a molecular weight of 638.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID161362607
Molecular FormulaC35H46N2O9+2
Molecular Weight638.76 g/mol
Exact Mass638.32
IUPAC Name[(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
SMILESC=C(OC/C=C/COC(=O)c1ccc[n+]([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2C)c1)c1ccc[n+](C2O[C@H](CC)[C@@H](C)[C@H]2C)c1
InChIInChI=1S/C35H46N2O9/c1-8-30-22(2)23(3)33(45-30)36-15-11-13-28(19-36)25(5)41-17-9-10-18-42-35(40)29-14-12-16-37(20-29)34-24(4)32(44-27(7)39)31(46-34)21-43-26(6)38/h9-16,19-20,22-24,30-34H,5,8,17-18,21H2,1-4,6-7H3/q+2/b10-9+/t22-,23+,24+,30+,31+,32-,33?,34+/m0/s1
InChIKeyASMTUTURCLMPOD-PIYGQMKDSA-N
XLogP4.27
TPSA114.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.76
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[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
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
[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
1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidothioate;hydrobromide
CID 171375969
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate
CID 91420073
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2R,3R,4R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 166721157
[(2R,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate
CID 149456850
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(OC/C=C/COC(=O)c1ccc[n+]([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2C)c1)c1ccc[n+](C2O[C@H](CC)[C@@H](C)[C@H]2C)c1.
What is the InChIKey of [(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?
The InChIKey is ASMTUTURCLMPOD-PIYGQMKDSA-N. The full InChI is InChI=1S/C35H46N2O9/c1-8-30-22(2)23(3)33(45-30)36-15-11-13-28(19-36)25(5)41-17-9-10-18-42-35(40)29-14-12-16-37(20-29)34-24(4)32(44-27(7)39)31(46-34)21-43-26(6)38/h9-16,19-20,22-24,30-34H,5,8,17-18,21H2,1-4,6-7H3/q+2/b10-9+/t22-,23+,24+,30+,31+,32-,33?,34+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 638.76 g/mol, XLogP of 4.27, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 161362607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).