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

C30H44N2O8 — CID 170976241

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

2-[2-[2-[4-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid (PubChem CID 170976241) has the molecular formula C30H44N2O8 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-[2-[2-[4-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid
• PubChem CID: 170976241
• Molecular Formula: C30H44N2O8
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.31
• IUPAC Name: 2-[2-[2-[4-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid
• SMILES: Cc1cc(C)c(C2=C(O)C3(CCC(OCCN4CCN(CCOCCOCC(=O)O)CC4)CC3)OC2=O)c(C)c1
• InChI: InChI=1S/C30H44N2O8/c1-21-18-22(2)26(23(3)19-21)27-28(35)30(40-29(27)36)6-4-24(5-7-30)39-15-13-32-10-8-31(9-11-32)12-14-37-16-17-38-20-25(33)34/h18-19,24,35H,4-17,20H2,1-3H3,(H,33,34)
• InChIKey: ZISWLQOBJJQASF-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 118.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	2.87
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-[4-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[4-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid (CID 170976241) is 2-[2-[2-[4-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid.

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

The canonical SMILES for 2-[2-[2-[4-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid is Cc1cc(C)c(C2=C(O)C3(CCC(OCCN4CCN(CCOCCOCC(=O)O)CC4)CC3)OC2=O)c(C)c1.

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

The InChIKey is ZISWLQOBJJQASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O8/c1-21-18-22(2)26(23(3)19-21)27-28(35)30(40-29(27)36)6-4-24(5-7-30)39-15-13-32-10-8-31(9-11-32)12-14-37-16-17-38-20-25(33)34/h18-19,24,35H,4-17,20H2,1-3H3,(H,33,34).

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

2-[2-[2-[4-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid has a molecular weight of 560.69 g/mol, XLogP of 2.87, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 170976241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).