[3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate

C26H33N2O9+ — CID 138965308

IUPAC[3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC([n+]2ccn(-c3c(C)cc(C)cc3C)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H33N2O9/c1-14-10-15(2)22(16(3)11-14)27-8-9-28(13-27)26-25(36-20(7)32)24(35-19(6)31)23(34-18(5)30)21(37-26)12-33-17(4)29/h8-11,13,21,23-26H,12H2,1-7H3/q+1
InChIKeyXZUOBYPRXUPJLG-UHFFFAOYSA-N
MW517.56 g/mol
LogP1.95
Rot. Bonds7

About [3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate (PubChem CID 138965308) has the molecular formula C26H33N2O9+ and a molecular weight of 517.56 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate
PubChem CID138965308
Molecular FormulaC26H33N2O9+
Molecular Weight517.56 g/mol
Exact Mass517.22
IUPAC Name[3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC([n+]2ccn(-c3c(C)cc(C)cc3C)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H33N2O9/c1-14-10-15(2)22(16(3)11-14)27-8-9-28(13-27)26-25(36-20(7)32)24(35-19(6)31)23(34-18(5)30)21(37-26)12-33-17(4)29/h8-11,13,21,23-26H,12H2,1-7H3/q+1
InChIKeyXZUOBYPRXUPJLG-UHFFFAOYSA-N
XLogP1.95
TPSA123.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate (CID 138965308) is [3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC([n+]2ccn(-c3c(C)cc(C)cc3C)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is XZUOBYPRXUPJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N2O9/c1-14-10-15(2)22(16(3)11-14)27-8-9-28(13-27)26-25(36-20(7)32)24(35-19(6)31)23(34-18(5)30)21(37-26)12-33-17(4)29/h8-11,13,21,23-26H,12H2,1-7H3/q+1.
What are the key properties of [3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 517.56 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 138965308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).