1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine

C40H58F6N2O10 — CID 88937115

About 1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine

1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine (PubChem CID 88937115) has the molecular formula C40H58F6N2O10 and a molecular weight of 840.90 g/mol. Its IUPAC name is 1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine.

Molecular Properties

• Compound Name: 1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine
• PubChem CID: 88937115
• Molecular Formula: C40H58F6N2O10
• Molecular Weight: 840.90 g/mol
• Exact Mass: 840.40
• IUPAC Name: 1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine
• SMILES: C[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCN3CCN(CCOCC4=C(C(F)(F)F)O[C@@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]4[C@@]57OO6)CC3)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
• InChI: InChI=1S/C40H58F6N2O10/c1-23-6-8-29-25(3)38(40(44,45)46,54-33-36(29)27(23)10-13-35(5,53-33)56-57-36)50-21-19-48-16-14-47(15-17-48)18-20-49-22-26-30-9-7-24(2)28-11-12-34(4)52-32(37(28,30)58-55-34)51-31(26)39(41,42)43/h23-25,27-30,32-33H,6-22H2,1-5H3/t23-,24-,25-,27+,28+,29+,30+,32-,33+,34+,35+,36-,37-,38-/m1/s1
• InChIKey: QECRCXWSQJCKNK-LHKCTUHSSA-N
• XLogP: 6.84
• TPSA: 98.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.90
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine?

The IUPAC name of 1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine (CID 88937115) is 1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine.

What is the SMILES notation for 1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine?

The canonical SMILES for 1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine is C[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCN3CCN(CCOCC4=C(C(F)(F)F)O[C@@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]4[C@@]57OO6)CC3)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.

What is the InChIKey of 1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine?

The InChIKey is QECRCXWSQJCKNK-LHKCTUHSSA-N. The full InChI is InChI=1S/C40H58F6N2O10/c1-23-6-8-29-25(3)38(40(44,45)46,54-33-36(29)27(23)10-13-35(5,53-33)56-57-36)50-21-19-48-16-14-47(15-17-48)18-20-49-22-26-30-9-7-24(2)28-11-12-34(4)52-32(37(28,30)58-55-34)51-31(26)39(41,42)43/h23-25,27-30,32-33H,6-22H2,1-5H3/t23-,24-,25-,27+,28+,29+,30+,32-,33+,34+,35+,36-,37-,38-/m1/s1.

What are the key properties of 1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine?

1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine has a molecular weight of 840.90 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1S,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]methoxy]ethyl]-4-[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]piperazine is sourced from PubChem (CID 88937115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).