2-[2-[2-[2-[4-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid

C31H45NO9 — CID 170976148

About 2-[2-[2-[2-[4-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[4-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 170976148) has the molecular formula C31H45NO9 and a molecular weight of 575.70 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[4-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 170976148
• Molecular Formula: C31H45NO9
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.31
• IUPAC Name: 2-[2-[2-[2-[4-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: Cc1cc(C)c(C2=C(O)C3(CCC(OC4CCN(CCOCCOCCOCC(=O)O)CC4)CC3)OC2=O)c(C)c1
• InChI: InChI=1S/C31H45NO9/c1-21-18-22(2)27(23(3)19-21)28-29(35)31(41-30(28)36)8-4-24(5-9-31)40-25-6-10-32(11-7-25)12-13-37-14-15-38-16-17-39-20-26(33)34/h18-19,24-25,35H,4-17,20H2,1-3H3,(H,33,34)
• InChIKey: KXAHAXDUHSXOAU-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
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 2-[2-[2-[2-[4-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[4-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid (CID 170976148) is 2-[2-[2-[2-[4-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid.

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

The canonical SMILES for 2-[2-[2-[2-[4-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid is Cc1cc(C)c(C2=C(O)C3(CCC(OC4CCN(CCOCCOCCOCC(=O)O)CC4)CC3)OC2=O)c(C)c1.

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

The InChIKey is KXAHAXDUHSXOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO9/c1-21-18-22(2)27(23(3)19-21)28-29(35)31(41-30(28)36)8-4-24(5-9-31)40-25-6-10-32(11-7-25)12-13-37-14-15-38-16-17-39-20-26(33)34/h18-19,24-25,35H,4-17,20H2,1-3H3,(H,33,34).

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

2-[2-[2-[2-[4-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 575.70 g/mol, XLogP of 3.73, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[4-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 170976148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).