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

C44H60F8O11 — CID 155152352

About [2-(3-bicyclo[3.3.1]nonanyl)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-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)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 155152352) has the molecular formula C44H60F8O11 and a molecular weight of 916.94 g/mol. Its IUPAC name is [2-(3-bicyclo[3.3.1]nonanyl)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-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)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate
• PubChem CID: 155152352
• Molecular Formula: C44H60F8O11
• Molecular Weight: 916.94 g/mol
• Exact Mass: 916.40
• IUPAC Name: [2-(3-bicyclo[3.3.1]nonanyl)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate
• SMILES: O=C(OCC1OC(C2CC3CCCC(C3)C2)OC1COC(=O)C12CCC(O)C(CC(C3OCC(F)(F)C(F)(F)CO3)C1)C2)C12CCCC(CC(C3OCC(F)(F)C(F)(F)CO3)C1)C2
• InChI: InChI=1S/C44H60F8O11/c45-41(46)20-58-34(59-21-42(41,47)48)29-12-26-5-2-7-39(14-26,16-29)37(54)56-18-32-33(63-36(62-32)27-10-24-3-1-4-25(9-24)11-27)19-57-38(55)40-8-6-31(53)28(15-40)13-30(17-40)35-60-22-43(49,50)44(51,52)23-61-35/h24-36,53H,1-23H2
• InChIKey: LARRPOXCSPGATP-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.94
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-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)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate (CID 155152352) is [2-(3-bicyclo[3.3.1]nonanyl)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-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)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-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)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate is O=C(OCC1OC(C2CC3CCCC(C3)C2)OC1COC(=O)C12CCC(O)C(CC(C3OCC(F)(F)C(F)(F)CO3)C1)C2)C12CCCC(CC(C3OCC(F)(F)C(F)(F)CO3)C1)C2.

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

The InChIKey is LARRPOXCSPGATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60F8O11/c45-41(46)20-58-34(59-21-42(41,47)48)29-12-26-5-2-7-39(14-26,16-29)37(54)56-18-32-33(63-36(62-32)27-10-24-3-1-4-25(9-24)11-27)19-57-38(55)40-8-6-31(53)28(15-40)13-30(17-40)35-60-22-43(49,50)44(51,52)23-61-35/h24-36,53H,1-23H2.

What are the key properties of [2-(3-bicyclo[3.3.1]nonanyl)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-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)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 916.94 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-bicyclo[3.3.1]nonanyl)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 155152352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).