(2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate

C37H59NO9Si — CID 20732909

IUPAC(2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate
SMILESCC(C)(COCCCCCCCCCCC(=O)ON1C(=O)CCC1=O)C12OOC1(c1cccc(O[Si](C)(C)C(C)(C)C)c1)OCC2(C)C
InChIInChI=1S/C37H59NO9Si/c1-33(2,3)48(8,9)45-29-20-18-19-28(25-29)36-37(47-46-36,35(6,7)27-43-36)34(4,5)26-42-24-17-15-13-11-10-12-14-16-21-32(41)44-38-30(39)22-23-31(38)40/h18-20,25H,10-17,21-24,26-27H2,1-9H3
InChIKeyXJSCQFDKFGYWRA-UHFFFAOYSA-N
MW689.96 g/mol
LogP8.14
Rot. Bonds18

About (2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate

(2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate (PubChem CID 20732909) has the molecular formula C37H59NO9Si and a molecular weight of 689.96 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate
PubChem CID20732909
Molecular FormulaC37H59NO9Si
Molecular Weight689.96 g/mol
Exact Mass689.40
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate
SMILESCC(C)(COCCCCCCCCCCC(=O)ON1C(=O)CCC1=O)C12OOC1(c1cccc(O[Si](C)(C)C(C)(C)C)c1)OCC2(C)C
InChIInChI=1S/C37H59NO9Si/c1-33(2,3)48(8,9)45-29-20-18-19-28(25-29)36-37(47-46-36,35(6,7)27-43-36)34(4,5)26-42-24-17-15-13-11-10-12-14-16-21-32(41)44-38-30(39)22-23-31(38)40/h18-20,25H,10-17,21-24,26-27H2,1-9H3
InChIKeyXJSCQFDKFGYWRA-UHFFFAOYSA-N
XLogP8.14
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.96
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate (CID 20732909) is (2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate is CC(C)(COCCCCCCCCCCC(=O)ON1C(=O)CCC1=O)C12OOC1(c1cccc(O[Si](C)(C)C(C)(C)C)c1)OCC2(C)C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate?
The InChIKey is XJSCQFDKFGYWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59NO9Si/c1-33(2,3)48(8,9)45-29-20-18-19-28(25-29)36-37(47-46-36,35(6,7)27-43-36)34(4,5)26-42-24-17-15-13-11-10-12-14-16-21-32(41)44-38-30(39)22-23-31(38)40/h18-20,25H,10-17,21-24,26-27H2,1-9H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate?
(2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate has a molecular weight of 689.96 g/mol, XLogP of 8.14, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate is sourced from PubChem (CID 20732909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).