2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate

C89H120F14O20 — CID 159993839

About 2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate

2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate (PubChem CID 159993839) has the molecular formula C89H120F14O20 and a molecular weight of 1775.89 g/mol. Its IUPAC name is 2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: 2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate
• PubChem CID: 159993839
• Molecular Formula: C89H120F14O20
• Molecular Weight: 1775.89 g/mol
• Exact Mass: 1774.81
• IUPAC Name: 2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate
• SMILES: CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOC1C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CCC1(OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.COCOC(=O)C12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2
• InChI: InChI=1S/C25H34F2O5.C17H20F6O4.C17H24F2O4.C16H22F2O5.C14H20F2O2/c1-24(26,27)22(28)32-21-18-7-15-8-19(21)11-25(9-15,10-18)23(29)31-12-30-20-16-3-13-2-14(5-16)6-17(20)4-13;1-13(18,19)12(24)27-14-4-9-2-10(5-14)17(11(3-9)6-14)25-7-15(20,21)16(22,23)8-26-17;1-3-17(23-14(20)9-22-15(21)16(2,18)19)12-5-10-4-11(7-12)8-13(17)6-10;1-15(17,18)13(19)23-12-10-3-9-4-11(12)7-16(5-9,6-10)14(20)22-8-21-2;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h13-21H,2-12H2,1H3;9-11H,2-8H2,1H3;10-13H,3-9H2,1-2H3;9-12H,3-8H2,1-2H3;9-11H,2-8H2,1H3
• InChIKey: OHHFHQCENZWACF-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 247.32 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1775.89
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate?

The IUPAC name of 2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate (CID 159993839) is 2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate.

What is the SMILES notation for 2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate?

The canonical SMILES for 2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOC1C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CCC1(OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.COCOC(=O)C12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.

What is the InChIKey of 2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate?

The InChIKey is OHHFHQCENZWACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O5.C17H20F6O4.C17H24F2O4.C16H22F2O5.C14H20F2O2/c1-24(26,27)22(28)32-21-18-7-15-8-19(21)11-25(9-15,10-18)23(29)31-12-30-20-16-3-13-2-14(5-16)6-17(20)4-13;1-13(18,19)12(24)27-14-4-9-2-10(5-14)17(11(3-9)6-14)25-7-15(20,21)16(22,23)8-26-17;1-3-17(23-14(20)9-22-15(21)16(2,18)19)12-5-10-4-11(7-12)8-13(17)6-10;1-15(17,18)13(19)23-12-10-3-9-4-11(12)7-16(5-9,6-10)14(20)22-8-21-2;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h13-21H,2-12H2,1H3;9-11H,2-8H2,1H3;10-13H,3-9H2,1-2H3;9-12H,3-8H2,1-2H3;9-11H,2-8H2,1H3.

What are the key properties of 2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate?

2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate has a molecular weight of 1775.89 g/mol, XLogP of 17.76, 21 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 159993839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).