methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate

C177H250F22O56 — CID 158949207

About methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate

methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate (PubChem CID 158949207) has the molecular formula C177H250F22O56 and a molecular weight of 3691.85 g/mol. Its IUPAC name is methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate
• PubChem CID: 158949207
• Molecular Formula: C177H250F22O56
• Molecular Weight: 3691.85 g/mol
• Exact Mass: 3689.64
• IUPAC Name: methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)F.CC(C)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(COC(=O)C(C)(F)F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC1CCCOC1=O
• InChI: InChI=1S/C17H21F3O5.C17H22F2O5.C16H21FO5.7C15H18F2O5.C10H12F2O6.12CH4/c1-15(2,17(18,19)20)14(23)24-8-12(21)25-16-5-9-3-10(6-16)13(22)11(4-9)7-16;1-9(8-23-15(22)16(2,18)19)14(21)24-17-5-10-3-11(6-17)13(20)12(4-10)7-17;1-15(2,17)14(20)21-8-12(18)22-16-5-9-3-10(6-16)13(19)11(4-9)7-16;7*1-14(16,17)13(20)21-7-11(18)22-15-4-8-2-9(5-15)12(19)10(3-8)6-15;1-10(11,12)9(15)17-5-7(13)18-6-3-2-4-16-8(6)14;;;;;;;;;;;;/h9-11H,3-8H2,1-2H3;9-12H,3-8H2,1-2H3;9-11H,3-8H2,1-2H3;7*8-10H,2-7H2,1H3;6H,2-5H2,1H3;12*1H4
• InChIKey: JLFCFTDEIJFAGT-UHFFFAOYSA-N
• XLogP: 28.49
• TPSA: 775.60 Ų
• H-Bond Acceptors: 56
• Rotatable Bonds: 45
• Heavy Atoms: 255
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3691.85
LogP ≤ 5	28.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	56

Frequently Asked Questions

What is the IUPAC name of methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate?

The IUPAC name of methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate (CID 158949207) is methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate.

What is the SMILES notation for methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate?

The canonical SMILES for methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate is C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)F.CC(C)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(COC(=O)C(C)(F)F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC1CCCOC1=O.

What is the InChIKey of methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate?

The InChIKey is JLFCFTDEIJFAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O5.C17H22F2O5.C16H21FO5.7C15H18F2O5.C10H12F2O6.12CH4/c1-15(2,17(18,19)20)14(23)24-8-12(21)25-16-5-9-3-10(6-16)13(22)11(4-9)7-16;1-9(8-23-15(22)16(2,18)19)14(21)24-17-5-10-3-11(6-17)13(20)12(4-10)7-17;1-15(2,17)14(20)21-8-12(18)22-16-5-9-3-10(6-16)13(19)11(4-9)7-16;7*1-14(16,17)13(20)21-7-11(18)22-15-4-8-2-9(5-15)12(19)10(3-8)6-15;1-10(11,12)9(15)17-5-7(13)18-6-3-2-4-16-8(6)14;;;;;;;;;;;;/h9-11H,3-8H2,1-2H3;9-12H,3-8H2,1-2H3;9-11H,3-8H2,1-2H3;7*8-10H,2-7H2,1H3;6H,2-5H2,1H3;12*1H4.

What are the key properties of methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate?

methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate has a molecular weight of 3691.85 g/mol, XLogP of 28.49, 45 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(4-oxo-1-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-methylpropanoate;heptakis([2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate is sourced from PubChem (CID 158949207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).