[2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate

C28H40F4O6 — CID 134312681

About [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate

[2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 134312681) has the molecular formula C28H40F4O6 and a molecular weight of 548.61 g/mol. Its IUPAC name is [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

• Compound Name: [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate
• PubChem CID: 134312681
• Molecular Formula: C28H40F4O6
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.28
• IUPAC Name: [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate
• SMILES: O=C(OCC1COC(C2CC3CCCC(C3)C2)O1)C12CCCC(CC(C3OCC(F)(F)C(F)(F)CO3)C1)C2
• InChI: InChI=1S/C28H40F4O6/c29-27(30)15-36-23(37-16-28(27,31)32)21-10-19-5-2-6-26(11-19,12-21)25(33)35-14-22-13-34-24(38-22)20-8-17-3-1-4-18(7-17)9-20/h17-24H,1-16H2
• InChIKey: RNSSMGYMAQVNDN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate?

The IUPAC name of [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate (CID 134312681) is [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate.

What is the SMILES notation for [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate?

The canonical SMILES for [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate is O=C(OCC1COC(C2CC3CCCC(C3)C2)O1)C12CCCC(CC(C3OCC(F)(F)C(F)(F)CO3)C1)C2.

What is the InChIKey of [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate?

The InChIKey is RNSSMGYMAQVNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F4O6/c29-27(30)15-36-23(37-16-28(27,31)32)21-10-19-5-2-6-26(11-19,12-21)25(33)35-14-22-13-34-24(38-22)20-8-17-3-1-4-18(7-17)9-20/h17-24H,1-16H2.

What are the key properties of [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate?

[2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 548.61 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 134312681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).