methyl 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate

C46H60F18O9 — CID 23399657

About methyl 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate

methyl 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate (PubChem CID 23399657) has the molecular formula C46H60F18O9 and a molecular weight of 1098.94 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate.

Molecular Properties

• Compound Name: methyl 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
• PubChem CID: 23399657
• Molecular Formula: C46H60F18O9
• Molecular Weight: 1098.94 g/mol
• Exact Mass: 1098.39
• IUPAC Name: methyl 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
• SMILES: COC(=O)C(C)(CC1OC2C3CC(CC3CC(OC(C)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C2CC1C(CC1OC2C(CC1C)C1CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C1)(C(=O)OC)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C46H60F18O9/c1-19-9-25-21-10-23(15-39(67,43(53,54)55)44(56,57)58)26(12-21)32(25)70-30(19)18-38(35(66)69-8,42(50,51)52)29-14-28-22-11-24(16-40(45(59,60)61,46(62,63)64)73-20(2)72-36(3,4)5)27(13-22)33(28)71-31(29)17-37(6,34(65)68-7)41(47,48)49/h19-33,67H,9-18H2,1-8H3
• InChIKey: PUICWWOGHNXLJK-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.94
LogP ≤ 5	12.02
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 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?

The IUPAC name of methyl 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate (CID 23399657) is methyl 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate.

What is the SMILES notation for methyl 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?

The canonical SMILES for methyl 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate is COC(=O)C(C)(CC1OC2C3CC(CC3CC(OC(C)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C2CC1C(CC1OC2C(CC1C)C1CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C1)(C(=O)OC)C(F)(F)F)C(F)(F)F.

What is the InChIKey of methyl 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?

The InChIKey is PUICWWOGHNXLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60F18O9/c1-19-9-25-21-10-23(15-39(67,43(53,54)55)44(56,57)58)26(12-21)32(25)70-30(19)18-38(35(66)69-8,42(50,51)52)29-14-28-22-11-24(16-40(45(59,60)61,46(62,63)64)73-20(2)72-36(3,4)5)27(13-22)33(28)71-31(29)17-37(6,34(65)68-7)41(47,48)49/h19-33,67H,9-18H2,1-8H3.

What are the key properties of methyl 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?

methyl 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate has a molecular weight of 1098.94 g/mol, XLogP of 12.02, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,3,3-trifluoro-2-methyl-2-[[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]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate is sourced from PubChem (CID 23399657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).