tert-butyl 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]acetate

C35H53NO9 — CID 170976163

IUPACtert-butyl 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]acetate
SMILESCc1cc(C)c(C2=C(O)C3(CCC(OC4CCN(CCOCCOCCOCC(=O)OC(C)(C)C)CC4)CC3)OC2=O)c(C)c1
InChIInChI=1S/C35H53NO9/c1-24-21-25(2)30(26(3)22-24)31-32(38)35(45-33(31)39)11-7-27(8-12-35)43-28-9-13-36(14-10-28)15-16-40-17-18-41-19-20-42-23-29(37)44-34(4,5)6/h21-22,27-28,38H,7-20,23H2,1-6H3
InChIKeyNPHGBHMEQYRLEL-UHFFFAOYSA-N
MW631.81 g/mol
LogP4.99
Rot. Bonds14

About tert-butyl 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]acetate

tert-butyl 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]acetate (PubChem CID 170976163) has the molecular formula C35H53NO9 and a molecular weight of 631.81 g/mol. Its IUPAC name is tert-butyl 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]acetate.

Molecular Properties

Compound Nametert-butyl 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]acetate
PubChem CID170976163
Molecular FormulaC35H53NO9
Molecular Weight631.81 g/mol
Exact Mass631.37
IUPAC Nametert-butyl 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]acetate
SMILESCc1cc(C)c(C2=C(O)C3(CCC(OC4CCN(CCOCCOCCOCC(=O)OC(C)(C)C)CC4)CC3)OC2=O)c(C)c1
InChIInChI=1S/C35H53NO9/c1-24-21-25(2)30(26(3)22-24)31-32(38)35(45-33(31)39)11-7-27(8-12-35)43-28-9-13-36(14-10-28)15-16-40-17-18-41-19-20-42-23-29(37)44-34(4,5)6/h21-22,27-28,38H,7-20,23H2,1-6H3
InChIKeyNPHGBHMEQYRLEL-UHFFFAOYSA-N
XLogP4.99
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.81
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]acetate?
The IUPAC name of tert-butyl 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]acetate (CID 170976163) is tert-butyl 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]acetate.
What is the SMILES notation for tert-butyl 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]acetate?
The canonical SMILES for tert-butyl 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]acetate is Cc1cc(C)c(C2=C(O)C3(CCC(OC4CCN(CCOCCOCCOCC(=O)OC(C)(C)C)CC4)CC3)OC2=O)c(C)c1.
What is the InChIKey of tert-butyl 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]acetate?
The InChIKey is NPHGBHMEQYRLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53NO9/c1-24-21-25(2)30(26(3)22-24)31-32(38)35(45-33(31)39)11-7-27(8-12-35)43-28-9-13-36(14-10-28)15-16-40-17-18-41-19-20-42-23-29(37)44-34(4,5)6/h21-22,27-28,38H,7-20,23H2,1-6H3.
What are the key properties of tert-butyl 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]acetate?
tert-butyl 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]acetate has a molecular weight of 631.81 g/mol, XLogP of 4.99, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]acetate is sourced from PubChem (CID 170976163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).