[2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate

C33H33N3O15 — CID 173499285

About [2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate

[2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate (PubChem CID 173499285) has the molecular formula C33H33N3O15 and a molecular weight of 711.63 g/mol. Its IUPAC name is [2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate
• PubChem CID: 173499285
• Molecular Formula: C33H33N3O15
• Molecular Weight: 711.63 g/mol
• Exact Mass: 711.19
• IUPAC Name: [2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate
• SMILES: O=C(OCC(O)Cn1c(=O)n(CC(O)COC(=O)c2ccc(O)cc2)c(=O)n(C[C@H](O)COC(=O)c2ccc(O)cc2)c1=O)c1ccc(O)cc1
• InChI: InChI=1S/C33H33N3O15/c37-22-7-1-19(2-8-22)28(43)49-16-25(40)13-34-31(46)35(14-26(41)17-50-29(44)20-3-9-23(38)10-4-20)33(48)36(32(34)47)15-27(42)18-51-30(45)21-5-11-24(39)12-6-21/h1-12,25-27,37-42H,13-18H2/t25-,26?,27?/m0/s1
• InChIKey: WOCJKDYZXLSSHY-JRFCFUNGSA-N
• XLogP: -1.06
• TPSA: 266.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.63
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	6
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 [2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate?

The IUPAC name of [2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate (CID 173499285) is [2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate.

What is the SMILES notation for [2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate?

The canonical SMILES for [2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate is O=C(OCC(O)Cn1c(=O)n(CC(O)COC(=O)c2ccc(O)cc2)c(=O)n(C[C@H](O)COC(=O)c2ccc(O)cc2)c1=O)c1ccc(O)cc1.

What is the InChIKey of [2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate?

The InChIKey is WOCJKDYZXLSSHY-JRFCFUNGSA-N. The full InChI is InChI=1S/C33H33N3O15/c37-22-7-1-19(2-8-22)28(43)49-16-25(40)13-34-31(46)35(14-26(41)17-50-29(44)20-3-9-23(38)10-4-20)33(48)36(32(34)47)15-27(42)18-51-30(45)21-5-11-24(39)12-6-21/h1-12,25-27,37-42H,13-18H2/t25-,26?,27?/m0/s1.

What are the key properties of [2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate?

[2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate has a molecular weight of 711.63 g/mol, XLogP of -1.06, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate is sourced from PubChem (CID 173499285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).