[3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate

C36H39N3O15 — CID 162503771

About [3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate

[3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate (PubChem CID 162503771) has the molecular formula C36H39N3O15 and a molecular weight of 753.71 g/mol. Its IUPAC name is [3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate
• PubChem CID: 162503771
• Molecular Formula: C36H39N3O15
• Molecular Weight: 753.71 g/mol
• Exact Mass: 753.24
• IUPAC Name: [3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OCC(O)Cn2c(=O)n(CC(O)COC(=O)c3ccc(OC)cc3)c(=O)n(CC(O)COC(=O)c3ccc(OC)cc3)c2=O)cc1
• InChI: InChI=1S/C36H39N3O15/c1-49-28-10-4-22(5-11-28)31(43)52-19-25(40)16-37-34(46)38(17-26(41)20-53-32(44)23-6-12-29(50-2)13-7-23)36(48)39(35(37)47)18-27(42)21-54-33(45)24-8-14-30(51-3)15-9-24/h4-15,25-27,40-42H,16-21H2,1-3H3
• InChIKey: VMFJECARCFTMCT-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 233.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.71
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate?

The IUPAC name of [3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate (CID 162503771) is [3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate.

What is the SMILES notation for [3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate?

The canonical SMILES for [3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate is COc1ccc(C(=O)OCC(O)Cn2c(=O)n(CC(O)COC(=O)c3ccc(OC)cc3)c(=O)n(CC(O)COC(=O)c3ccc(OC)cc3)c2=O)cc1.

What is the InChIKey of [3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate?

The InChIKey is VMFJECARCFTMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O15/c1-49-28-10-4-22(5-11-28)31(43)52-19-25(40)16-37-34(46)38(17-26(41)20-53-32(44)23-6-12-29(50-2)13-7-23)36(48)39(35(37)47)18-27(42)21-54-33(45)24-8-14-30(51-3)15-9-24/h4-15,25-27,40-42H,16-21H2,1-3H3.

What are the key properties of [3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate?

[3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate has a molecular weight of 753.71 g/mol, XLogP of -0.15, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate is sourced from PubChem (CID 162503771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).