[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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate

C45H62F8O10 — CID 134319455

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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate (PubChem CID 134319455) has the molecular formula C45H62F8O10 and a molecular weight of 914.96 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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate
• PubChem CID: 134319455
• Molecular Formula: C45H62F8O10
• Molecular Weight: 914.96 g/mol
• Exact Mass: 914.42
• 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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate
• SMILES: CC1CC2CC(C(=O)OCC3(COC(=O)C45CCCC(CC(C6OCC(F)(F)C(F)(F)CO6)C4)C5)COC(C4CC5CCCC(C5)C4)OC3)CC(C2)C12OCC(F)(F)C(F)(F)CO2
• InChI: InChI=1S/C45H62F8O10/c1-26-8-30-13-31(15-34(14-30)45(26)62-24-43(50,51)44(52,53)25-63-45)35(54)56-18-39(19-57-36(58-20-39)32-10-27-4-2-5-28(9-27)11-32)21-61-38(55)40-7-3-6-29(16-40)12-33(17-40)37-59-22-41(46,47)42(48,49)23-60-37/h26-34,36-37H,2-25H2,1H3
• InChIKey: ZRNVFUAKMJNPAH-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.96
LogP ≤ 5	8.96
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 [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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate (CID 134319455) 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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate is CC1CC2CC(C(=O)OCC3(COC(=O)C45CCCC(CC(C6OCC(F)(F)C(F)(F)CO6)C4)C5)COC(C4CC5CCCC(C5)C4)OC3)CC(C2)C12OCC(F)(F)C(F)(F)CO2.

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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate?

The InChIKey is ZRNVFUAKMJNPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62F8O10/c1-26-8-30-13-31(15-34(14-30)45(26)62-24-43(50,51)44(52,53)25-63-45)35(54)56-18-39(19-57-36(58-20-39)32-10-27-4-2-5-28(9-27)11-32)21-61-38(55)40-7-3-6-29(16-40)12-33(17-40)37-59-22-41(46,47)42(48,49)23-60-37/h26-34,36-37H,2-25H2,1H3.

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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate has a molecular weight of 914.96 g/mol, XLogP of 8.96, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate is sourced from PubChem (CID 134319455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).