2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-formyloxy-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

C45H59F9O13 — CID 23399650

About 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-formyloxy-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-formyloxy-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 23399650) has the molecular formula C45H59F9O13 and a molecular weight of 978.94 g/mol. Its IUPAC name is 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-formyloxy-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-formyloxy-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: 23399650
• Molecular Formula: C45H59F9O13
• Molecular Weight: 978.94 g/mol
• Exact Mass: 978.38
• IUPAC Name: 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-formyloxy-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(OC=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/C45H59F9O13/c1-19-9-22-21-12-26(29(13-21)64-18-55)34(22)65-30(19)16-41(37(59)60,44(49,50)51)27-7-6-8-63-31(27)17-42(38(61)62,45(52,53)54)28-14-23-20-10-24(25(11-20)35(56)67-39(2,3)4)33(23)66-32(28)15-40(5,36(57)58)43(46,47)48/h18-34H,6-17H2,1-5H3,(H,57,58)(H,59,60)(H,61,62)
• InChIKey: TXRPRQZKXYAQQG-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 192.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.94
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-formyloxy-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-formyloxy-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 23399650) is 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-formyloxy-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-formyloxy-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-formyloxy-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(OC=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-formyloxy-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 TXRPRQZKXYAQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59F9O13/c1-19-9-22-21-12-26(29(13-21)64-18-55)34(22)65-30(19)16-41(37(59)60,44(49,50)51)27-7-6-8-63-31(27)17-42(38(61)62,45(52,53)54)28-14-23-20-10-24(25(11-20)35(56)67-39(2,3)4)33(23)66-32(28)15-40(5,36(57)58)43(46,47)48/h18-34H,6-17H2,1-5H3,(H,57,58)(H,59,60)(H,61,62).

What are the key properties of 2-[[5-[2-carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-formyloxy-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-formyloxy-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 978.94 g/mol, XLogP of 8.25, 14 rotatable bonds, 3 hydrogen bond donors, and 10 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-formyloxy-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 23399650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).