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

C38H60N2O10 — CID 170976187

IUPACtert-butyl 2-[2-[2-[4-[2-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate
SMILESCc1cc(C)c(C2=C(O)C3(CCC(OCCOCCOCCN4CCN(CCOCCOCC(=O)OC(C)(C)C)CC4)CC3)OC2=O)c(C)c1
InChIInChI=1S/C38H60N2O10/c1-28-25-29(2)33(30(3)26-28)34-35(42)38(50-36(34)43)9-7-31(8-10-38)48-24-23-46-20-19-44-17-15-39-11-13-40(14-12-39)16-18-45-21-22-47-27-32(41)49-37(4,5)6/h25-26,31,42H,7-24,27H2,1-6H3
InChIKeyBHJKRRPCJHDNDZ-UHFFFAOYSA-N
MW704.90 g/mol
LogP4.16
Rot. Bonds19

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

tert-butyl 2-[2-[2-[4-[2-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate (PubChem CID 170976187) has the molecular formula C38H60N2O10 and a molecular weight of 704.90 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[4-[2-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[4-[2-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate
PubChem CID170976187
Molecular FormulaC38H60N2O10
Molecular Weight704.90 g/mol
Exact Mass704.42
IUPAC Nametert-butyl 2-[2-[2-[4-[2-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate
SMILESCc1cc(C)c(C2=C(O)C3(CCC(OCCOCCOCCN4CCN(CCOCCOCC(=O)OC(C)(C)C)CC4)CC3)OC2=O)c(C)c1
InChIInChI=1S/C38H60N2O10/c1-28-25-29(2)33(30(3)26-28)34-35(42)38(50-36(34)43)9-7-31(8-10-38)48-24-23-46-20-19-44-17-15-39-11-13-40(14-12-39)16-18-45-21-22-47-27-32(41)49-37(4,5)6/h25-26,31,42H,7-24,27H2,1-6H3
InChIKeyBHJKRRPCJHDNDZ-UHFFFAOYSA-N
XLogP4.16
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[2-[4-[2-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[4-[2-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[4-[2-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate (CID 170976187) is tert-butyl 2-[2-[2-[4-[2-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[4-[2-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[4-[2-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate is Cc1cc(C)c(C2=C(O)C3(CCC(OCCOCCOCCN4CCN(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-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate?
The InChIKey is BHJKRRPCJHDNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N2O10/c1-28-25-29(2)33(30(3)26-28)34-35(42)38(50-36(34)43)9-7-31(8-10-38)48-24-23-46-20-19-44-17-15-39-11-13-40(14-12-39)16-18-45-21-22-47-27-32(41)49-37(4,5)6/h25-26,31,42H,7-24,27H2,1-6H3.
What are the key properties of tert-butyl 2-[2-[2-[4-[2-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[4-[2-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate has a molecular weight of 704.90 g/mol, XLogP of 4.16, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[4-[2-[2-[2-[[4-hydroxy-2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]acetate is sourced from PubChem (CID 170976187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).