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

C45H63F9O10 — CID 23399680

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

tert-butyl 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 23399680) has the molecular formula C45H63F9O10 and a molecular weight of 934.97 g/mol. Its IUPAC name is tert-butyl 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
• PubChem CID: 23399680
• Molecular Formula: C45H63F9O10
• Molecular Weight: 934.97 g/mol
• Exact Mass: 934.43
• IUPAC Name: tert-butyl 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
• SMILES: CCOC(C)OC(C)(CC1CC2CC1C1OC(CC(C(=O)OC3C4CC5C(=O)OC3C5C4)(C3CCCOC3CC(C)(C(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F)C(C)CC21)C(F)(F)F
• InChI: InChI=1S/C45H63F9O10/c1-9-58-22(3)63-41(8,44(49,50)51)18-25-14-23-15-27(25)34-26(23)13-21(2)31(60-34)20-42(45(52,53)54,38(57)62-33-24-16-28-29(17-24)36(55)61-35(28)33)30-11-10-12-59-32(30)19-40(7,43(46,47)48)37(56)64-39(4,5)6/h21-35H,9-20H2,1-8H3
• InChIKey: HBRVKEKQMVDSDR-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.97
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (CID 23399680) is tert-butyl 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate is CCOC(C)OC(C)(CC1CC2CC1C1OC(CC(C(=O)OC3C4CC5C(=O)OC3C5C4)(C3CCCOC3CC(C)(C(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F)C(C)CC21)C(F)(F)F.

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

The InChIKey is HBRVKEKQMVDSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63F9O10/c1-9-58-22(3)63-41(8,44(49,50)51)18-25-14-23-15-27(25)34-26(23)13-21(2)31(60-34)20-42(45(52,53)54,38(57)62-33-24-16-28-29(17-24)36(55)61-35(28)33)30-11-10-12-59-32(30)19-40(7,43(46,47)48)37(56)64-39(4,5)6/h21-35H,9-20H2,1-8H3.

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

tert-butyl 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 934.97 g/mol, XLogP of 9.69, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 23399680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).