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

C45H56F8O10 — CID 170178827

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

[5-[(5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carboxylate (PubChem CID 170178827) has the molecular formula C45H56F8O10 and a molecular weight of 908.92 g/mol. Its IUPAC name is [5-[(5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

• Compound Name: [5-[(5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carboxylate
• PubChem CID: 170178827
• Molecular Formula: C45H56F8O10
• Molecular Weight: 908.92 g/mol
• Exact Mass: 908.37
• IUPAC Name: [5-[(5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carboxylate
• SMILES: O=C(OCC1(COC(=O)C23CC4CC(C2)C2(COC(F)(F)C(F)(F)CO2)C(C4)C3)COC2(OC1)C1CC3CC(C1)CC2C3)C12CC3CC(C1)C1(COC(F)(F)C(F)(F)CO1)C(C3)C2
• InChI: InChI=1S/C45H56F8O10/c46-41(47)22-58-39(20-62-44(41,50)51)30-6-26-7-31(39)13-37(10-26,12-30)34(54)56-16-36(18-60-43(61-19-36)28-2-24-1-25(4-28)5-29(43)3-24)17-57-35(55)38-11-27-8-32(14-38)40(33(9-27)15-38)21-63-45(52,53)42(48,49)23-59-40/h24-33H,1-23H2
• InChIKey: MIMYIDWJSSELIH-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.92
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-[(5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carboxylate (CID 170178827) is [5-[(5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carboxylate.

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

The canonical SMILES for [5-[(5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carboxylate is O=C(OCC1(COC(=O)C23CC4CC(C2)C2(COC(F)(F)C(F)(F)CO2)C(C4)C3)COC2(OC1)C1CC3CC(C1)CC2C3)C12CC3CC(C1)C1(COC(F)(F)C(F)(F)CO1)C(C3)C2.

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

The InChIKey is MIMYIDWJSSELIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56F8O10/c46-41(47)22-58-39(20-62-44(41,50)51)30-6-26-7-31(39)13-37(10-26,12-30)34(54)56-16-36(18-60-43(61-19-36)28-2-24-1-25(4-28)5-29(43)3-24)17-57-35(55)38-11-27-8-32(14-38)40(33(9-27)15-38)21-63-45(52,53)42(48,49)23-59-40/h24-33H,1-23H2.

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

[5-[(5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 908.92 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 170178827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).