[4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium

C26H38NO10+ — CID 90327966

About [4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium

[4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium (PubChem CID 90327966) has the molecular formula C26H38NO10+ and a molecular weight of 524.59 g/mol. Its IUPAC name is [4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium
• PubChem CID: 90327966
• Molecular Formula: C26H38NO10+
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.25
• IUPAC Name: [4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium
• SMILES: CC(=O)OCC(C)(COC(=O)O[C@H](C)C(=O)O[C@H](C)C(C)=O)C(=O)OCc1ccc(C[N+](C)(C)C)cc1
• InChI: InChI=1S/C26H38NO10/c1-17(28)18(2)36-23(30)19(3)37-25(32)35-16-26(5,15-34-20(4)29)24(31)33-14-22-11-9-21(10-12-22)13-27(6,7)8/h9-12,18-19H,13-16H2,1-8H3/q+1/t18-,19-,26?/m1/s1
• InChIKey: KGWZWIARJQCGAQ-KWRYHXHMSA-N
• XLogP: 2.57
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium?

The IUPAC name of [4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium (CID 90327966) is [4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium.

What is the SMILES notation for [4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium?

The canonical SMILES for [4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium is CC(=O)OCC(C)(COC(=O)O[C@H](C)C(=O)O[C@H](C)C(C)=O)C(=O)OCc1ccc(C[N+](C)(C)C)cc1.

What is the InChIKey of [4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium?

The InChIKey is KGWZWIARJQCGAQ-KWRYHXHMSA-N. The full InChI is InChI=1S/C26H38NO10/c1-17(28)18(2)36-23(30)19(3)37-25(32)35-16-26(5,15-34-20(4)29)24(31)33-14-22-11-9-21(10-12-22)13-27(6,7)8/h9-12,18-19H,13-16H2,1-8H3/q+1/t18-,19-,26?/m1/s1.

What are the key properties of [4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium?

[4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium has a molecular weight of 524.59 g/mol, XLogP of 2.57, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 90327966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).