[1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate

C48H58F10O12 — CID 118909154

About [1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate

[1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate (PubChem CID 118909154) has the molecular formula C48H58F10O12 and a molecular weight of 1016.96 g/mol. Its IUPAC name is [1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

• Compound Name: [1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
• PubChem CID: 118909154
• Molecular Formula: C48H58F10O12
• Molecular Weight: 1016.96 g/mol
• Exact Mass: 1016.38
• IUPAC Name: [1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
• SMILES: CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C4(OCC(F)(F)C(F)(F)CO4)C(C6)C5)C(COC(=O)C45CC6CC(C4)C4(OCC(F)(F)C(F)(F)CO4)C(C6)C5)O1)C(C3)C2
• InChI: InChI=1S/C48H58F10O12/c1-38(49,50)35(59)70-41-10-26-6-32(15-41)48(33(7-26)16-41)64-18-27(17-62-36(60)39-8-24-2-28(11-39)46(29(3-24)12-39)65-20-42(51,52)43(53,54)21-66-46)34(69-48)19-63-37(61)40-9-25-4-30(13-40)47(31(5-25)14-40)67-22-44(55,56)45(57,58)23-68-47/h24-34H,2-23H2,1H3
• InChIKey: DLUSJBAGFCSALH-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 134.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.96
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate?

The IUPAC name of [1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate (CID 118909154) is [1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate.

What is the SMILES notation for [1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate?

The canonical SMILES for [1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate is CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C4(OCC(F)(F)C(F)(F)CO4)C(C6)C5)C(COC(=O)C45CC6CC(C4)C4(OCC(F)(F)C(F)(F)CO4)C(C6)C5)O1)C(C3)C2.

What is the InChIKey of [1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate?

The InChIKey is DLUSJBAGFCSALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58F10O12/c1-38(49,50)35(59)70-41-10-26-6-32(15-41)48(33(7-26)16-41)64-18-27(17-62-36(60)39-8-24-2-28(11-39)46(29(3-24)12-39)65-20-42(51,52)43(53,54)21-66-46)34(69-48)19-63-37(61)40-9-25-4-30(13-40)47(31(5-25)14-40)67-22-44(55,56)45(57,58)23-68-47/h24-34H,2-23H2,1H3.

What are the key properties of [1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate?

[1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 1016.96 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1'-(2,2-difluoropropanoyloxy)-4-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 118909154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).