tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate

C54H71F15O11 — CID 23399674

About tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate

tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 23399674) has the molecular formula C54H71F15O11 and a molecular weight of 1181.12 g/mol. Its IUPAC name is tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
• PubChem CID: 23399674
• Molecular Formula: C54H71F15O11
• Molecular Weight: 1181.12 g/mol
• Exact Mass: 1180.48
• IUPAC Name: tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
• SMILES: CCOC(C)OC(CC1CC2CC1C1OC(CC(C)(C(=O)OC(C)(C)C)C(F)(F)F)C(C(CC3OC4C(CC3C)C3CC(CC(C)(O)C(F)(F)F)C4C3)(C(=O)OC3C4CC5C(=O)OC3C5C4)C(F)(F)F)CC21)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C54H71F15O11/c1-9-74-23(3)79-49(53(64,65)66,54(67,68)69)19-28-12-25-14-31(28)40-32(25)17-35(37(76-40)20-46(7,50(55,56)57)43(71)80-45(4,5)6)48(52(61,62)63,44(72)78-38-26-15-33-34(16-26)42(70)77-41(33)38)21-36-22(2)10-29-24-11-27(30(13-24)39(29)75-36)18-47(8,73)51(58,59)60/h22-41,73H,9-21H2,1-8H3
• InChIKey: NGCFWHNEVLFTPH-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 136.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.12
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (CID 23399674) is tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate is CCOC(C)OC(CC1CC2CC1C1OC(CC(C)(C(=O)OC(C)(C)C)C(F)(F)F)C(C(CC3OC4C(CC3C)C3CC(CC(C)(O)C(F)(F)F)C4C3)(C(=O)OC3C4CC5C(=O)OC3C5C4)C(F)(F)F)CC21)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The InChIKey is NGCFWHNEVLFTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H71F15O11/c1-9-74-23(3)79-49(53(64,65)66,54(67,68)69)19-28-12-25-14-31(28)40-32(25)17-35(37(76-40)20-46(7,50(55,56)57)43(71)80-45(4,5)6)48(52(61,62)63,44(72)78-38-26-15-33-34(16-26)42(70)77-41(33)38)21-36-22(2)10-29-24-11-27(30(13-24)39(29)75-36)18-47(8,73)51(58,59)60/h22-41,73H,9-21H2,1-8H3.

What are the key properties of tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 1181.12 g/mol, XLogP of 12.19, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 23399674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).