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

C24H31N3O12 — CID 155624587

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

3-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl 5-(2,3-dihydroxypropoxy)benzene-1,3-dicarboxylate (PubChem CID 155624587) has the molecular formula C24H31N3O12 and a molecular weight of 553.52 g/mol. Its IUPAC name is 3-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl 5-(2,3-dihydroxypropoxy)benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl 5-(2,3-dihydroxypropoxy)benzene-1,3-dicarboxylate
• PubChem CID: 155624587
• Molecular Formula: C24H31N3O12
• Molecular Weight: 553.52 g/mol
• Exact Mass: 553.19
• IUPAC Name: 3-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl 5-(2,3-dihydroxypropoxy)benzene-1,3-dicarboxylate
• SMILES: C=CCn1c(=O)n(CC(C)O)c(=O)n(CC(O)COC(=O)c2cc(OCC(O)CO)cc(C(=O)OC)c2)c1=O
• InChI: InChI=1S/C24H31N3O12/c1-4-5-25-22(34)26(9-14(2)29)24(36)27(23(25)35)10-17(30)12-39-21(33)16-6-15(20(32)37-3)7-19(8-16)38-13-18(31)11-28/h4,6-8,14,17-18,28-31H,1,5,9-13H2,2-3H3
• InChIKey: MZEJTWYEKAAWAV-UHFFFAOYSA-N
• XLogP: -2.53
• TPSA: 208.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.52
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl 5-(2,3-dihydroxypropoxy)benzene-1,3-dicarboxylate (CID 155624587) is 3-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl 5-(2,3-dihydroxypropoxy)benzene-1,3-dicarboxylate.

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

The canonical SMILES for 3-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl 5-(2,3-dihydroxypropoxy)benzene-1,3-dicarboxylate is C=CCn1c(=O)n(CC(C)O)c(=O)n(CC(O)COC(=O)c2cc(OCC(O)CO)cc(C(=O)OC)c2)c1=O.

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

The InChIKey is MZEJTWYEKAAWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O12/c1-4-5-25-22(34)26(9-14(2)29)24(36)27(23(25)35)10-17(30)12-39-21(33)16-6-15(20(32)37-3)7-19(8-16)38-13-18(31)11-28/h4,6-8,14,17-18,28-31H,1,5,9-13H2,2-3H3.

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

3-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl 5-(2,3-dihydroxypropoxy)benzene-1,3-dicarboxylate has a molecular weight of 553.52 g/mol, XLogP of -2.53, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl 5-(2,3-dihydroxypropoxy)benzene-1,3-dicarboxylate is sourced from PubChem (CID 155624587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).