1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate

C41H63F3O6 — CID 71177112

About 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate

1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate (PubChem CID 71177112) has the molecular formula C41H63F3O6 and a molecular weight of 708.94 g/mol. Its IUPAC name is 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate.

Molecular Properties

• Compound Name: 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate
• PubChem CID: 71177112
• Molecular Formula: C41H63F3O6
• Molecular Weight: 708.94 g/mol
• Exact Mass: 708.46
• IUPAC Name: 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate
• SMILES: CCC(CCCC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(CCCO)(C3)C1)C2)C(=O)OC(C)CC(C)(O)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C41H63F3O6/c1-7-32(33-14-9-8-10-15-33)16-11-18-37(5,35(47)49-29(2)23-38(6,48)41(42,43)44)19-12-17-36(3,4)34(46)50-40-26-30-22-31(27-40)25-39(24-30,28-40)20-13-21-45/h8-10,14-15,29-32,45,48H,7,11-13,16-28H2,1-6H3
• InChIKey: GUNSJNMWQXQALI-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.94
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate?

The IUPAC name of 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate (CID 71177112) is 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate.

What is the SMILES notation for 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate?

The canonical SMILES for 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate is CCC(CCCC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(CCCO)(C3)C1)C2)C(=O)OC(C)CC(C)(O)C(F)(F)F)c1ccccc1.

What is the InChIKey of 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate?

The InChIKey is GUNSJNMWQXQALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63F3O6/c1-7-32(33-14-9-8-10-15-33)16-11-18-37(5,35(47)49-29(2)23-38(6,48)41(42,43)44)19-12-17-36(3,4)34(46)50-40-26-30-22-31(27-40)25-39(24-30,28-40)20-13-21-45/h8-10,14-15,29-32,45,48H,7,11-13,16-28H2,1-6H3.

What are the key properties of 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate?

1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate has a molecular weight of 708.94 g/mol, XLogP of 9.84, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate is sourced from PubChem (CID 71177112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).