5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole

C36H45F6N3O9 — CID 161499321

About 5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole

5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole (PubChem CID 161499321) has the molecular formula C36H45F6N3O9 and a molecular weight of 777.76 g/mol. Its IUPAC name is 5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole.

Molecular Properties

• Compound Name: 5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole
• PubChem CID: 161499321
• Molecular Formula: C36H45F6N3O9
• Molecular Weight: 777.76 g/mol
• Exact Mass: 777.31
• IUPAC Name: 5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole
• SMILES: C[C@@H]1CC[C@H]2C(COCc3cnnn3CC3=C(C(F)(F)F)O[C@@H]4O[C@@]5(C)CC[C@@]6(C)[C@H](C)CC[C@@H]3[C@@]46OO5)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
• InChI: InChI=1S/C36H45F6N3O9/c1-18-6-8-24-22(27(36(40,41)42)47-28-33(24)23(18)10-11-31(4,49-28)51-53-33)17-46-16-20-14-43-44-45(20)15-21-25-9-7-19(2)30(3)12-13-32(5)50-29(34(25,30)54-52-32)48-26(21)35(37,38)39/h14,18-19,23-25,28-29H,6-13,15-17H2,1-5H3/t18-,19-,23+,24+,25+,28-,29-,30+,31-,32-,33-,34-/m1/s1
• InChIKey: WGPYFLUQAXBBKB-KRTFPKEYSA-N
• XLogP: 7.31
• TPSA: 113.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.76
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole?

The IUPAC name of 5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole (CID 161499321) is 5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole.

What is the SMILES notation for 5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole?

The canonical SMILES for 5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole is C[C@@H]1CC[C@H]2C(COCc3cnnn3CC3=C(C(F)(F)F)O[C@@H]4O[C@@]5(C)CC[C@@]6(C)[C@H](C)CC[C@@H]3[C@@]46OO5)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.

What is the InChIKey of 5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole?

The InChIKey is WGPYFLUQAXBBKB-KRTFPKEYSA-N. The full InChI is InChI=1S/C36H45F6N3O9/c1-18-6-8-24-22(27(36(40,41)42)47-28-33(24)23(18)10-11-31(4,49-28)51-53-33)17-46-16-20-14-43-44-45(20)15-21-25-9-7-19(2)30(3)12-13-32(5)50-29(34(25,30)54-52-32)48-26(21)35(37,38)39/h14,18-19,23-25,28-29H,6-13,15-17H2,1-5H3/t18-,19-,23+,24+,25+,28-,29-,30+,31-,32-,33-,34-/m1/s1.

What are the key properties of 5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole?

5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole has a molecular weight of 777.76 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxymethyl]-1-[[(1R,4S,5R,8S,12R,13S)-1,4,5-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]triazole is sourced from PubChem (CID 161499321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).