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

C44H56F8O9 — CID 166564193

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

[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methoxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate (PubChem CID 166564193) has the molecular formula C44H56F8O9 and a molecular weight of 880.91 g/mol. Its IUPAC name is [5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methoxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

• Compound Name: [5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methoxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
• PubChem CID: 166564193
• Molecular Formula: C44H56F8O9
• Molecular Weight: 880.91 g/mol
• Exact Mass: 880.38
• IUPAC Name: [5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methoxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
• SMILES: O=C(OCC1OC2(OC1COCC13CC4CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C4)C3)C1CC3CC(C1)CC2C3)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2
• InChI: InChI=1S/C44H56F8O9/c45-38(46)19-56-42(57-20-39(38,47)48)29-6-25-7-30(42)13-36(10-25,12-29)18-54-16-33-34(61-44(60-33)27-2-23-1-24(4-27)5-28(44)3-23)17-55-35(53)37-11-26-8-31(14-37)43(32(9-26)15-37)58-21-40(49,50)41(51,52)22-59-43/h23-34H,1-22H2
• InChIKey: GMZDQXNQTLRVSK-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.91
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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[1,3-dioxepane-2,4'-adamantane]-1'-yl)methoxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate?

The IUPAC name of [5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methoxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate (CID 166564193) is [5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methoxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate.

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

The canonical SMILES for [5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methoxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate is O=C(OCC1OC2(OC1COCC13CC4CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C4)C3)C1CC3CC(C1)CC2C3)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.

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

The InChIKey is GMZDQXNQTLRVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56F8O9/c45-38(46)19-56-42(57-20-39(38,47)48)29-6-25-7-30(42)13-36(10-25,12-29)18-54-16-33-34(61-44(60-33)27-2-23-1-24(4-27)5-28(44)3-23)17-55-35(53)37-11-26-8-31(14-37)43(32(9-26)15-37)58-21-40(49,50)41(51,52)22-59-43/h23-34H,1-22H2.

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

[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methoxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 880.91 g/mol, XLogP of 8.16, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methoxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 166564193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).