3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate

C125H162F16O37-8 — CID 159267480

About 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate

3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate (PubChem CID 159267480) has the molecular formula C125H162F16O37-8 and a molecular weight of 2560.60 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate.

Molecular Properties

• Compound Name: 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate
• PubChem CID: 159267480
• Molecular Formula: C125H162F16O37-8
• Molecular Weight: 2560.60 g/mol
• Exact Mass: 2559.06
• IUPAC Name: 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate
• SMILES: CC(C)C(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C1C2CC3OC(=O)C1C3C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C1CC2C=CC1C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C1CC2CCC1C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C1CC2CCC1O2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-]
• InChI: InChI=1S/C18H26F2O4.C17H24F2O5.C17H22F2O5.C17H24F2O4.C15H18F2O6.C14H20F2O4.C14H18F2O4.C13H18F2O5/c1-10(2)15(18(19,20)16(22)23)24-14(21)9-17-6-11-3-12(7-17)5-13(4-11)8-17;1-9(2)12(17(18,19)13(20)21)24-14(22)15-4-10-3-11(5-15)7-16(23,6-10)8-15;1-8(2)13(17(18,19)14(21)22)24-15(23)16-5-9-3-10(6-16)12(20)11(4-9)7-16;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;1-5(2)11(15(16,17)14(20)21)23-12(18)9-6-3-7-8(4-6)22-13(19)10(7)9;2*1-7(2)11(14(15,16)13(18)19)20-12(17)10-6-8-3-4-9(10)5-8;1-6(2)10(13(14,15)12(17)18)20-11(16)8-5-7-3-4-9(8)19-7/h10-13,15H,3-9H2,1-2H3,(H,22,23);9-12,23H,3-8H2,1-2H3,(H,20,21);8-11,13H,3-7H2,1-2H3,(H,21,22);9-13H,3-8H2,1-2H3,(H,20,21);5-11H,3-4H2,1-2H3,(H,20,21);7-11H,3-6H2,1-2H3,(H,18,19);3-4,7-11H,5-6H2,1-2H3,(H,18,19);6-10H,3-5H2,1-2H3,(H,17,18)/p-8
• InChIKey: KXHDRXVYLJAUEP-UHFFFAOYSA-F
• XLogP: 10.48
• TPSA: 604.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 41
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2560.60
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate?

The IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate (CID 159267480) is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate.

What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate?

The canonical SMILES for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate is CC(C)C(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C1C2CC3OC(=O)C1C3C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C1CC2C=CC1C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C1CC2CCC1C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C1CC2CCC1O2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].

What is the InChIKey of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate?

The InChIKey is KXHDRXVYLJAUEP-UHFFFAOYSA-F. The full InChI is InChI=1S/C18H26F2O4.C17H24F2O5.C17H22F2O5.C17H24F2O4.C15H18F2O6.C14H20F2O4.C14H18F2O4.C13H18F2O5/c1-10(2)15(18(19,20)16(22)23)24-14(21)9-17-6-11-3-12(7-17)5-13(4-11)8-17;1-9(2)12(17(18,19)13(20)21)24-14(22)15-4-10-3-11(5-15)7-16(23,6-10)8-15;1-8(2)13(17(18,19)14(21)22)24-15(23)16-5-9-3-10(6-16)12(20)11(4-9)7-16;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;1-5(2)11(15(16,17)14(20)21)23-12(18)9-6-3-7-8(4-6)22-13(19)10(7)9;2*1-7(2)11(14(15,16)13(18)19)20-12(17)10-6-8-3-4-9(10)5-8;1-6(2)10(13(14,15)12(17)18)20-11(16)8-5-7-3-4-9(8)19-7/h10-13,15H,3-9H2,1-2H3,(H,22,23);9-12,23H,3-8H2,1-2H3,(H,20,21);8-11,13H,3-7H2,1-2H3,(H,21,22);9-13H,3-8H2,1-2H3,(H,20,21);5-11H,3-4H2,1-2H3,(H,20,21);7-11H,3-6H2,1-2H3,(H,18,19);3-4,7-11H,5-6H2,1-2H3,(H,18,19);6-10H,3-5H2,1-2H3,(H,17,18)/p-8.

What are the key properties of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate?

3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate has a molecular weight of 2560.60 g/mol, XLogP of 10.48, 41 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-[2-(1-adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)pentanoate;2,2-difluoro-4-methyl-3-(4-oxoadamantane-1-carbonyl)oxypentanoate;2,2-difluoro-4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypentanoate is sourced from PubChem (CID 159267480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).