2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid

C25H30F2O7 — CID 156684933

About 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid

2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid (PubChem CID 156684933) has the molecular formula C25H30F2O7 and a molecular weight of 480.50 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid.

Molecular Properties

• Compound Name: 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid
• PubChem CID: 156684933
• Molecular Formula: C25H30F2O7
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.20
• IUPAC Name: 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid
• SMILES: CC(C)C(OC(=O)c1ccc(OC(=O)OC2(C)CC3CC2C2CCCC32)cc1)C(F)(F)C(=O)O
• InChI: InChI=1S/C25H30F2O7/c1-13(2)20(25(26,27)22(29)30)33-21(28)14-7-9-16(10-8-14)32-23(31)34-24(3)12-15-11-19(24)18-6-4-5-17(15)18/h7-10,13,15,17-20H,4-6,11-12H2,1-3H3,(H,29,30)
• InChIKey: GFOUNSCPCZJROX-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid?

The IUPAC name of 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid (CID 156684933) is 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid.

What is the SMILES notation for 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid?

The canonical SMILES for 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid is CC(C)C(OC(=O)c1ccc(OC(=O)OC2(C)CC3CC2C2CCCC32)cc1)C(F)(F)C(=O)O.

What is the InChIKey of 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid?

The InChIKey is GFOUNSCPCZJROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2O7/c1-13(2)20(25(26,27)22(29)30)33-21(28)14-7-9-16(10-8-14)32-23(31)34-24(3)12-15-11-19(24)18-6-4-5-17(15)18/h7-10,13,15,17-20H,4-6,11-12H2,1-3H3,(H,29,30).

What are the key properties of 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid?

2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid has a molecular weight of 480.50 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid is sourced from PubChem (CID 156684933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).