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

C32H40F6O8 — CID 118909104

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

[1'-(2,2-difluoropropoxycarbonyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate (PubChem CID 118909104) has the molecular formula C32H40F6O8 and a molecular weight of 666.65 g/mol. Its IUPAC name is [1'-(2,2-difluoropropoxycarbonyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

• Compound Name: [1'-(2,2-difluoropropoxycarbonyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
• PubChem CID: 118909104
• Molecular Formula: C32H40F6O8
• Molecular Weight: 666.65 g/mol
• Exact Mass: 666.26
• IUPAC Name: [1'-(2,2-difluoropropoxycarbonyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
• SMILES: CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C4(OCC(F)(F)C(F)(F)CO4)C(C6)C5)O1)C(C3)C2
• InChI: InChI=1S/C32H40F6O8/c1-26(33,34)14-42-25(40)28-7-18-4-21(10-28)32(22(5-18)11-28)43-13-23(46-32)12-41-24(39)27-6-17-2-19(8-27)31(20(3-17)9-27)44-15-29(35,36)30(37,38)16-45-31/h17-23H,2-16H2,1H3
• InChIKey: JWGAPRSEPWTZFW-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.65
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1'-(2,2-difluoropropoxycarbonyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate (CID 118909104) is [1'-(2,2-difluoropropoxycarbonyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate.

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

The canonical SMILES for [1'-(2,2-difluoropropoxycarbonyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate is CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(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-difluoropropoxycarbonyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate?

The InChIKey is JWGAPRSEPWTZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F6O8/c1-26(33,34)14-42-25(40)28-7-18-4-21(10-28)32(22(5-18)11-28)43-13-23(46-32)12-41-24(39)27-6-17-2-19(8-27)31(20(3-17)9-27)44-15-29(35,36)30(37,38)16-45-31/h17-23H,2-16H2,1H3.

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

[1'-(2,2-difluoropropoxycarbonyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 666.65 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1'-(2,2-difluoropropoxycarbonyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 118909104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).