methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate

C44H56F18O9 — CID 23399675

About methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate

methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 23399675) has the molecular formula C44H56F18O9 and a molecular weight of 1070.89 g/mol. Its IUPAC name is methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
• PubChem CID: 23399675
• Molecular Formula: C44H56F18O9
• Molecular Weight: 1070.89 g/mol
• Exact Mass: 1070.36
• IUPAC Name: methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-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(F)(F)F)C(C(CC3OC4C(CC3C)C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C4C3)(C(=O)OC)C(F)(F)F)CC21)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C44H56F18O9/c1-7-68-19(3)71-38(43(57,58)59,44(60,61)62)15-23-10-21-12-26(23)32-27(21)13-28(30(70-32)16-35(4,33(63)66-5)39(45,46)47)36(34(64)67-6,40(48,49)50)17-29-18(2)8-24-20-9-22(25(11-20)31(24)69-29)14-37(65,41(51,52)53)42(54,55)56/h18-32,65H,7-17H2,1-6H3
• InChIKey: JIMJVIPGTMIZHZ-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.89
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The IUPAC name of methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (CID 23399675) is methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-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 methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The canonical SMILES for methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-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(F)(F)F)C(C(CC3OC4C(CC3C)C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C4C3)(C(=O)OC)C(F)(F)F)CC21)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The InChIKey is JIMJVIPGTMIZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56F18O9/c1-7-68-19(3)71-38(43(57,58)59,44(60,61)62)15-23-10-21-12-26(23)32-27(21)13-28(30(70-32)16-35(4,33(63)66-5)39(45,46)47)36(34(64)67-6,40(48,49)50)17-29-18(2)8-24-20-9-22(25(11-20)31(24)69-29)14-37(65,41(51,52)53)42(54,55)56/h18-32,65H,7-17H2,1-6H3.

What are the key properties of methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 1070.89 g/mol, XLogP of 11.24, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 23399675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).