2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid

C44H59F9O12 — CID 23399649

About 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 23399649) has the molecular formula C44H59F9O12 and a molecular weight of 950.93 g/mol. Its IUPAC name is 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid
• PubChem CID: 23399649
• Molecular Formula: C44H59F9O12
• Molecular Weight: 950.93 g/mol
• Exact Mass: 950.39
• IUPAC Name: 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid
• SMILES: CC1CC2C3CC(O)C(C3)C2OC1CC(C(=O)O)(C1CCCOC1CC(C(=O)O)(C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C)(C(=O)O)C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C44H59F9O12/c1-18-9-21-20-12-25(28(54)13-20)33(21)63-29(18)16-40(36(58)59,43(48,49)50)26-7-6-8-62-30(26)17-41(37(60)61,44(51,52)53)27-14-22-19-10-23(24(11-19)34(55)65-38(2,3)4)32(22)64-31(27)15-39(5,35(56)57)42(45,46)47/h18-33,54H,6-17H2,1-5H3,(H,56,57)(H,58,59)(H,60,61)
• InChIKey: KOGOHTGBMKAAGA-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.93
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid?

The IUPAC name of 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid (CID 23399649) is 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid is CC1CC2C3CC(O)C(C3)C2OC1CC(C(=O)O)(C1CCCOC1CC(C(=O)O)(C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C)(C(=O)O)C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid?

The InChIKey is KOGOHTGBMKAAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59F9O12/c1-18-9-21-20-12-25(28(54)13-20)33(21)63-29(18)16-40(36(58)59,43(48,49)50)26-7-6-8-62-30(26)17-41(37(60)61,44(51,52)53)27-14-22-19-10-23(24(11-19)34(55)65-38(2,3)4)32(22)64-31(27)15-39(5,35(56)57)42(45,46)47/h18-33,54H,6-17H2,1-5H3,(H,56,57)(H,58,59)(H,60,61).

What are the key properties of 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid?

2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 950.93 g/mol, XLogP of 8.07, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 23399649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).