8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one

C34H53BFNO8 — CID 174320820

About 8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one

8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 174320820) has the molecular formula C34H53BFNO8 and a molecular weight of 633.61 g/mol. Its IUPAC name is 8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

• Compound Name: 8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
• PubChem CID: 174320820
• Molecular Formula: C34H53BFNO8
• Molecular Weight: 633.61 g/mol
• Exact Mass: 633.38
• IUPAC Name: 8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
• SMILES: CCOCCOCCOCCOCCN1CCC(OC2CCC3(CC2)OC(=O)C(c2c(C)cc(C)cc2C)=C3OB(C)F)CC1
• InChI: InChI=1S/C34H53BFNO8/c1-6-39-17-18-41-21-22-42-20-19-40-16-15-37-13-9-29(10-14-37)43-28-7-11-34(12-8-28)32(45-35(5)36)31(33(38)44-34)30-26(3)23-25(2)24-27(30)4/h23-24,28-29H,6-22H2,1-5H3
• InChIKey: UFJWASMQLOVAFK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 84.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?

The IUPAC name of 8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one (CID 174320820) is 8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one.

What is the SMILES notation for 8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?

The canonical SMILES for 8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one is CCOCCOCCOCCOCCN1CCC(OC2CCC3(CC2)OC(=O)C(c2c(C)cc(C)cc2C)=C3OB(C)F)CC1.

What is the InChIKey of 8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?

The InChIKey is UFJWASMQLOVAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53BFNO8/c1-6-39-17-18-41-21-22-42-20-19-40-16-15-37-13-9-29(10-14-37)43-28-7-11-34(12-8-28)32(45-35(5)36)31(33(38)44-34)30-26(3)23-25(2)24-27(30)4/h23-24,28-29H,6-22H2,1-5H3.

What are the key properties of 8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?

8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 633.61 g/mol, XLogP of 5.23, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]oxy-4-[fluoro(methyl)boranyl]oxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 174320820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).