[6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate

C59H93N3O17 — CID 90825234

About [6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate

[6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate (PubChem CID 90825234) has the molecular formula C59H93N3O17 and a molecular weight of 1116.40 g/mol. Its IUPAC name is [6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: [6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate
• PubChem CID: 90825234
• Molecular Formula: C59H93N3O17
• Molecular Weight: 1116.40 g/mol
• Exact Mass: 1115.65
• IUPAC Name: [6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate
• SMILES: CC(C)OCC(O)COCC(COCC1COC(C)(C)O1)OCC(COC(COCC1COC(C)(C)O1)COCC1COC(C)(C)O1)OCc1cn(CCC(C)(C)CC(C)(C)COC(=O)c2ccc(-c3ccccc3)cc2)nn1
• InChI: InChI=1S/C59H93N3O17/c1-42(2)69-27-47(63)26-65-28-48(29-66-32-51-37-74-57(7,8)77-51)71-35-50(36-72-49(30-67-33-52-38-75-58(9,10)78-52)31-68-34-53-39-76-59(11,12)79-53)70-25-46-24-62(61-60-46)23-22-55(3,4)40-56(5,6)41-73-54(64)45-20-18-44(19-21-45)43-16-14-13-15-17-43/h13-21,24,42,47-53,63H,22-23,25-41H2,1-12H3
• InChIKey: XASXHOANHMRUIK-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 206.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.40
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of [6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate?

The IUPAC name of [6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate (CID 90825234) is [6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate.

What is the SMILES notation for [6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate?

The canonical SMILES for [6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate is CC(C)OCC(O)COCC(COCC1COC(C)(C)O1)OCC(COC(COCC1COC(C)(C)O1)COCC1COC(C)(C)O1)OCc1cn(CCC(C)(C)CC(C)(C)COC(=O)c2ccc(-c3ccccc3)cc2)nn1.

What is the InChIKey of [6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate?

The InChIKey is XASXHOANHMRUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H93N3O17/c1-42(2)69-27-47(63)26-65-28-48(29-66-32-51-37-74-57(7,8)77-51)71-35-50(36-72-49(30-67-33-52-38-75-58(9,10)78-52)31-68-34-53-39-76-59(11,12)79-53)70-25-46-24-62(61-60-46)23-22-55(3,4)40-56(5,6)41-73-54(64)45-20-18-44(19-21-45)43-16-14-13-15-17-43/h13-21,24,42,47-53,63H,22-23,25-41H2,1-12H3.

What are the key properties of [6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate?

[6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate has a molecular weight of 1116.40 g/mol, XLogP of 7.60, 37 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[[1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate is sourced from PubChem (CID 90825234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).