tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate

C40H55NO8 — CID 170976142

About tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate (PubChem CID 170976142) has the molecular formula C40H55NO8 and a molecular weight of 677.88 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate
• PubChem CID: 170976142
• Molecular Formula: C40H55NO8
• Molecular Weight: 677.88 g/mol
• Exact Mass: 677.39
• IUPAC Name: tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate
• SMILES: Cc1cc(C)c(C2=C(OCc3ccccc3)C3(CCC(OC4CCN(CCOCCOCC(=O)OC(C)(C)C)CC4)CC3)OC2=O)c(C)c1
• InChI: InChI=1S/C40H55NO8/c1-28-24-29(2)35(30(3)25-28)36-37(46-26-31-10-8-7-9-11-31)40(49-38(36)43)16-12-32(13-17-40)47-33-14-18-41(19-15-33)20-21-44-22-23-45-27-34(42)48-39(4,5)6/h7-11,24-25,32-33H,12-23,26-27H2,1-6H3
• InChIKey: IVHVFQQBHOSMTI-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 92.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.88
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate (CID 170976142) is tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate is Cc1cc(C)c(C2=C(OCc3ccccc3)C3(CCC(OC4CCN(CCOCCOCC(=O)OC(C)(C)C)CC4)CC3)OC2=O)c(C)c1.

What is the InChIKey of tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate?

The InChIKey is IVHVFQQBHOSMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55NO8/c1-28-24-29(2)35(30(3)25-28)36-37(46-26-31-10-8-7-9-11-31)40(49-38(36)43)16-12-32(13-17-40)47-33-14-18-41(19-15-33)20-21-44-22-23-45-27-34(42)48-39(4,5)6/h7-11,24-25,32-33H,12-23,26-27H2,1-6H3.

What are the key properties of tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate?

tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate has a molecular weight of 677.88 g/mol, XLogP of 6.63, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[4-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]acetate is sourced from PubChem (CID 170976142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).