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

C18H27N3O11 — CID 58013507

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

1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate (PubChem CID 58013507) has the molecular formula C18H27N3O11 and a molecular weight of 461.42 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate.

Molecular Properties

• Compound Name: 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate
• PubChem CID: 58013507
• Molecular Formula: C18H27N3O11
• Molecular Weight: 461.42 g/mol
• Exact Mass: 461.16
• IUPAC Name: 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate
• SMILES: C=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC)c1=O
• InChI: InChI=1S/C18H27N3O11/c1-4-6-19-16(28)20(7-10(22)5-2)18(30)21(17(19)29)8-11(23)9-32-15(27)13(25)12(24)14(26)31-3/h4,10-13,22-25H,1,5-9H2,2-3H3
• InChIKey: RRTXLUQCNRPVIB-UHFFFAOYSA-N
• XLogP: -4.07
• TPSA: 199.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.42
LogP ≤ 5	-4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate (CID 58013507) is 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate.

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

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

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

The InChIKey is RRTXLUQCNRPVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O11/c1-4-6-19-16(28)20(7-10(22)5-2)18(30)21(17(19)29)8-11(23)9-32-15(27)13(25)12(24)14(26)31-3/h4,10-13,22-25H,1,5-9H2,2-3H3.

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

1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate has a molecular weight of 461.42 g/mol, XLogP of -4.07, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 58013507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).