tert-butyl 2-[[5-[3-[(3,5-dihydroxy-1-adamantyl)oxy]-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-oxopropan-2-yl]-10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate

C56H77F15O11 — CID 23399673

About tert-butyl 2-[[5-[3-[(3,5-dihydroxy-1-adamantyl)oxy]-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-oxopropan-2-yl]-10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate

tert-butyl 2-[[5-[3-[(3,5-dihydroxy-1-adamantyl)oxy]-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-oxopropan-2-yl]-10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 23399673) has the molecular formula C56H77F15O11 and a molecular weight of 1211.19 g/mol. Its IUPAC name is tert-butyl 2-[[5-[3-[(3,5-dihydroxy-1-adamantyl)oxy]-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-oxopropan-2-yl]-10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[5-[3-[(3,5-dihydroxy-1-adamantyl)oxy]-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-oxopropan-2-yl]-10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
• PubChem CID: 23399673
• Molecular Formula: C56H77F15O11
• Molecular Weight: 1211.19 g/mol
• Exact Mass: 1210.52
• IUPAC Name: tert-butyl 2-[[5-[3-[(3,5-dihydroxy-1-adamantyl)oxy]-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-oxopropan-2-yl]-10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-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)OC34CC5CC(O)(CC(O)(C5)C3)C4)C(F)(F)F)CC21)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C56H77F15O11/c1-9-77-27(3)80-51(55(66,67)68,56(69,70)71)20-32-12-30-14-35(32)41-36(30)15-37(39(79-41)21-45(7,52(57,58)59)42(72)81-44(4,5)6)50(54(63,64)65,43(73)82-49-18-28-16-47(75,24-49)23-48(76,17-28)25-49)22-38-26(2)10-33-29-11-31(34(13-29)40(33)78-38)19-46(8,74)53(60,61)62/h26-41,74-76H,9-25H2,1-8H3
• InChIKey: SFPJJLHXYCLJID-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 150.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.19
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 tert-butyl 2-[[5-[3-[(3,5-dihydroxy-1-adamantyl)oxy]-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-oxopropan-2-yl]-10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[[5-[3-[(3,5-dihydroxy-1-adamantyl)oxy]-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-oxopropan-2-yl]-10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (CID 23399673) is tert-butyl 2-[[5-[3-[(3,5-dihydroxy-1-adamantyl)oxy]-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-oxopropan-2-yl]-10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-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-[[5-[3-[(3,5-dihydroxy-1-adamantyl)oxy]-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-oxopropan-2-yl]-10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[[5-[3-[(3,5-dihydroxy-1-adamantyl)oxy]-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-oxopropan-2-yl]-10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-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)OC34CC5CC(O)(CC(O)(C5)C3)C4)C(F)(F)F)CC21)(C(F)(F)F)C(F)(F)F.

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

The InChIKey is SFPJJLHXYCLJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H77F15O11/c1-9-77-27(3)80-51(55(66,67)68,56(69,70)71)20-32-12-30-14-35(32)41-36(30)15-37(39(79-41)21-45(7,52(57,58)59)42(72)81-44(4,5)6)50(54(63,64)65,43(73)82-49-18-28-16-47(75,24-49)23-48(76,17-28)25-49)22-38-26(2)10-33-29-11-31(34(13-29)40(33)78-38)19-46(8,74)53(60,61)62/h26-41,74-76H,9-25H2,1-8H3.

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

tert-butyl 2-[[5-[3-[(3,5-dihydroxy-1-adamantyl)oxy]-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-oxopropan-2-yl]-10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 1211.19 g/mol, XLogP of 12.44, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[5-[3-[(3,5-dihydroxy-1-adamantyl)oxy]-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-oxopropan-2-yl]-10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 23399673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).