2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate

C22H33N3O9 — CID 90337156

About 2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate

2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate (PubChem CID 90337156) has the molecular formula C22H33N3O9 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate
• PubChem CID: 90337156
• Molecular Formula: C22H33N3O9
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.22
• IUPAC Name: 2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate
• SMILES: C=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OC)c1=O
• InChI: InChI=1S/C22H33N3O9/c1-4-10-23-20(30)24(11-14(26)5-2)22(32)25(21(23)31)12-15(27)13-34-19(29)17-9-7-6-8-16(17)18(28)33-3/h4,14-17,26-27H,1,5-13H2,2-3H3
• InChIKey: QAGKXBCFFPFHHK-UHFFFAOYSA-N
• XLogP: -0.99
• TPSA: 159.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate?

The IUPAC name of 2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate (CID 90337156) is 2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate?

The canonical SMILES for 2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate is C=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OC)c1=O.

What is the InChIKey of 2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate?

The InChIKey is QAGKXBCFFPFHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O9/c1-4-10-23-20(30)24(11-14(26)5-2)22(32)25(21(23)31)12-15(27)13-34-19(29)17-9-7-6-8-16(17)18(28)33-3/h4,14-17,26-27H,1,5-13H2,2-3H3.

What are the key properties of 2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate?

2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate has a molecular weight of 483.52 g/mol, XLogP of -0.99, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 90337156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).