5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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

C37H54F3N3O10 — CID 91073168

About 5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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 91073168) has the molecular formula C37H54F3N3O10 and a molecular weight of 757.84 g/mol. Its IUPAC name is 5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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: 91073168
• Molecular Formula: C37H54F3N3O10
• Molecular Weight: 757.84 g/mol
• Exact Mass: 757.38
• IUPAC Name: 5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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)O[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/C37H54F3N3O10/c1-20-8-10-27-22(3)33(7,48-29-34(27)25(20)12-14-31(5,46-29)50-52-34)45-19-24-18-41-42-43(24)16-17-44-36(37(38,39)40)23(4)28-11-9-21(2)26-13-15-32(6)47-30(49-36)35(26,28)53-51-32/h18,20-23,25-30H,8-17,19H2,1-7H3/t20-,21-,22-,23-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36?/m1/s1
• InChIKey: MEHZMCBIXUQFLD-PKKWGIMZSA-N
• XLogP: 6.55
• TPSA: 123.01 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.84
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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 91073168) is 5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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)O[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,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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 MEHZMCBIXUQFLD-PKKWGIMZSA-N. The full InChI is InChI=1S/C37H54F3N3O10/c1-20-8-10-27-22(3)33(7,48-29-34(27)25(20)12-14-31(5,46-29)50-52-34)45-19-24-18-41-42-43(24)16-17-44-36(37(38,39)40)23(4)28-11-9-21(2)26-13-15-32(6)47-30(49-36)35(26,28)53-51-32/h18,20-23,25-30H,8-17,19H2,1-7H3/t20-,21-,22-,23-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36?/m1/s1.

What are the key properties of 5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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 757.84 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[2-[[(1S,4S,5R,8S,9R,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 91073168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).