2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C53H66F6O17 — CID 159538501

About 2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 159538501) has the molecular formula C53H66F6O17 and a molecular weight of 1089.08 g/mol. Its IUPAC name is 2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 159538501
• Molecular Formula: C53H66F6O17
• Molecular Weight: 1089.08 g/mol
• Exact Mass: 1088.42
• IUPAC Name: 2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CC(F)(F)COC(=O)C12CC3CC(CC(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)(C3)C1)C2.COCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F.COCOC(=O)c1ccc(OC(=O)C(C)(F)F)cc1
• InChI: InChI=1S/C27H38F2O5.C14H16F2O7.C12H12F2O5/c1-24(28,29)15-32-23(31)26-9-18-4-19(10-26)12-27(11-18,14-26)33-13-22(30)34-25(2)20-5-16-3-17(7-20)8-21(25)6-16;1-14(15,16)13(19)23-10-5-3-6-8(12(18)22-9(6)10)7(5)11(17)21-4-20-2;1-12(13,14)11(16)19-9-5-3-8(4-6-9)10(15)18-7-17-2/h16-21H,3-15H2,1-2H3;5-10H,3-4H2,1-2H3;3-6H,7H2,1-2H3
• InChIKey: MDXAAQFBRUMZMI-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 211.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.08
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of 2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 159538501) is 2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for 2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for 2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(F)(F)COC(=O)C12CC3CC(CC(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)(C3)C1)C2.COCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(C)(F)F.COCOC(=O)c1ccc(OC(=O)C(C)(F)F)cc1.

What is the InChIKey of 2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is MDXAAQFBRUMZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2O5.C14H16F2O7.C12H12F2O5/c1-24(28,29)15-32-23(31)26-9-18-4-19(10-26)12-27(11-18,14-26)33-13-22(30)34-25(2)20-5-16-3-17(7-20)8-21(25)6-16;1-14(15,16)13(19)23-10-5-3-6-8(12(18)22-9(6)10)7(5)11(17)21-4-20-2;1-12(13,14)11(16)19-9-5-3-8(4-6-9)10(15)18-7-17-2/h16-21H,3-15H2,1-2H3;5-10H,3-4H2,1-2H3;3-6H,7H2,1-2H3.

What are the key properties of 2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1089.08 g/mol, XLogP of 7.81, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;methoxymethyl 4-(2,2-difluoropropanoyloxy)benzoate;methoxymethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 159538501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).