4-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 2-hydroxybutanedioate

C18H27N3O10 — CID 58013506

About 4-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 2-hydroxybutanedioate

4-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 2-hydroxybutanedioate (PubChem CID 58013506) has the molecular formula C18H27N3O10 and a molecular weight of 445.43 g/mol. Its IUPAC name is 4-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 2-hydroxybutanedioate.

Molecular Properties

• Compound Name: 4-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 2-hydroxybutanedioate
• PubChem CID: 58013506
• Molecular Formula: C18H27N3O10
• Molecular Weight: 445.43 g/mol
• Exact Mass: 445.17
• IUPAC Name: 4-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 2-hydroxybutanedioate
• SMILES: C=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)CC(O)C(=O)OC)c1=O
• InChI: InChI=1S/C18H27N3O10/c1-4-6-19-16(27)20(8-11(22)5-2)18(29)21(17(19)28)9-12(23)10-31-14(25)7-13(24)15(26)30-3/h4,11-13,22-24H,1,5-10H2,2-3H3
• InChIKey: PKGWJNWNLPLGPX-UHFFFAOYSA-N
• XLogP: -3.04
• TPSA: 179.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.43
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-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 2-hydroxybutanedioate?

The IUPAC name of 4-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 2-hydroxybutanedioate (CID 58013506) is 4-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 2-hydroxybutanedioate.

What is the SMILES notation for 4-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 2-hydroxybutanedioate?

The canonical SMILES for 4-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 2-hydroxybutanedioate is C=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)CC(O)C(=O)OC)c1=O.

What is the InChIKey of 4-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 2-hydroxybutanedioate?

The InChIKey is PKGWJNWNLPLGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O10/c1-4-6-19-16(27)20(8-11(22)5-2)18(29)21(17(19)28)9-12(23)10-31-14(25)7-13(24)15(26)30-3/h4,11-13,22-24H,1,5-10H2,2-3H3.

What are the key properties of 4-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 2-hydroxybutanedioate?

4-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 2-hydroxybutanedioate has a molecular weight of 445.43 g/mol, XLogP of -3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-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 2-hydroxybutanedioate is sourced from PubChem (CID 58013506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).