2-O-(2-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate

C23H33N3O9 — CID 90337153

About 2-O-(2-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-(2-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 90337153) has the molecular formula C23H33N3O9 and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-O-(2-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-(2-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
• PubChem CID: 90337153
• Molecular Formula: C23H33N3O9
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.22
• IUPAC Name: 2-O-(2-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
• SMILES: C=CCn1c(=O)n(C)c(=O)n(CC(O)COC(=O)C2C3CCC(C3)C2C(=O)OCC(O)CC)c1=O
• InChI: InChI=1S/C23H33N3O9/c1-4-8-25-21(31)24(3)22(32)26(23(25)33)10-16(28)12-35-20(30)18-14-7-6-13(9-14)17(18)19(29)34-11-15(27)5-2/h4,13-18,27-28H,1,5-12H2,2-3H3
• InChIKey: MIFUMEGXLMQHKY-UHFFFAOYSA-N
• XLogP: -1.22
• TPSA: 159.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	-1.22
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-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?

The IUPAC name of 2-O-(2-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 90337153) is 2-O-(2-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate.

What is the SMILES notation for 2-O-(2-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?

The canonical SMILES for 2-O-(2-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate is C=CCn1c(=O)n(C)c(=O)n(CC(O)COC(=O)C2C3CCC(C3)C2C(=O)OCC(O)CC)c1=O.

What is the InChIKey of 2-O-(2-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?

The InChIKey is MIFUMEGXLMQHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O9/c1-4-8-25-21(31)24(3)22(32)26(23(25)33)10-16(28)12-35-20(30)18-14-7-6-13(9-14)17(18)19(29)34-11-15(27)5-2/h4,13-18,27-28H,1,5-12H2,2-3H3.

What are the key properties of 2-O-(2-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?

2-O-(2-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 495.53 g/mol, XLogP of -1.22, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-(2-hydroxybutyl) 3-O-[2-hydroxy-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 90337153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).