3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C33H41I3O9 — CID 171726420

About 3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 171726420) has the molecular formula C33H41I3O9 and a molecular weight of 962.39 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• PubChem CID: 171726420
• Molecular Formula: C33H41I3O9
• Molecular Weight: 962.39 g/mol
• Exact Mass: 961.99
• IUPAC Name: 3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• SMILES: CCC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc(O)cc1)C(=O)OC(C)(C)C)C(=O)OCCOC(=O)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C33H41I3O9/c1-9-32(7,28(40)43-15-14-42-26(38)23-16-20(34)17-24(35)25(23)36)19-33(8,29(41)45-30(2,3)4)18-31(5,6)27(39)44-22-12-10-21(37)11-13-22/h10-13,16-17,37H,9,14-15,18-19H2,1-8H3
• InChIKey: UXZFLMOUEODSSA-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.39
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The IUPAC name of 3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 171726420) is 3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

What is the SMILES notation for 3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The canonical SMILES for 3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc(O)cc1)C(=O)OC(C)(C)C)C(=O)OCCOC(=O)c1cc(I)cc(I)c1I.

What is the InChIKey of 3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The InChIKey is UXZFLMOUEODSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41I3O9/c1-9-32(7,28(40)43-15-14-42-26(38)23-16-20(34)17-24(35)25(23)36)19-33(8,29(41)45-30(2,3)4)18-31(5,6)27(39)44-22-12-10-21(37)11-13-22/h10-13,16-17,37H,9,14-15,18-19H2,1-8H3.

What are the key properties of 3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 962.39 g/mol, XLogP of 8.08, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 171726420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).