5-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole

C38H54F5N3O9 — CID 89197721

About 5-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole

5-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole (PubChem CID 89197721) has the molecular formula C38H54F5N3O9 and a molecular weight of 791.85 g/mol. Its IUPAC name is 5-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole.

Molecular Properties

• Compound Name: 5-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole
• PubChem CID: 89197721
• Molecular Formula: C38H54F5N3O9
• Molecular Weight: 791.85 g/mol
• Exact Mass: 791.38
• IUPAC Name: 5-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole
• SMILES: C[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCn3nncc3CO[C@@]3(C(F)F)C[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
• InChI: InChI=1S/C38H54F5N3O9/c1-20-7-9-27-22(3)34(30(39)40,17-29-35(27)25(20)11-13-32(5,49-29)52-54-35)48-19-24-18-44-45-46(24)15-16-47-37(38(41,42)43)23(4)28-10-8-21(2)26-12-14-33(6)50-31(51-37)36(26,28)55-53-33/h18,20-23,25-31H,7-17,19H2,1-6H3/t20-,21-,22-,23-,25+,26+,27+,28+,29+,31+,32+,33+,34+,35-,36-,37-/m1/s1
• InChIKey: IFJGHGHYEPGGNI-CHQJOCCMSA-N
• XLogP: 7.25
• TPSA: 113.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.85
LogP ≤ 5	7.25
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-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole?

The IUPAC name of 5-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole (CID 89197721) is 5-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole.

What is the SMILES notation for 5-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole?

The canonical SMILES for 5-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole is C[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCn3nncc3CO[C@@]3(C(F)F)C[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.

What is the InChIKey of 5-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole?

The InChIKey is IFJGHGHYEPGGNI-CHQJOCCMSA-N. The full InChI is InChI=1S/C38H54F5N3O9/c1-20-7-9-27-22(3)34(30(39)40,17-29-35(27)25(20)11-13-32(5,49-29)52-54-35)48-19-24-18-44-45-46(24)15-16-47-37(38(41,42)43)23(4)28-10-8-21(2)26-12-14-33(6)50-31(51-37)36(26,28)55-53-33/h18,20-23,25-31H,7-17,19H2,1-6H3/t20-,21-,22-,23-,25+,26+,27+,28+,29+,31+,32+,33+,34+,35-,36-,37-/m1/s1.

What are the key properties of 5-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole?

5-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole has a molecular weight of 791.85 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,4S,5R,8S,9R,10S,12S,13R)-10-(difluoromethyl)-1,5,9-trimethyl-14,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]triazole is sourced from PubChem (CID 89197721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).