N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide

C52H89NO3Si — CID 11847234

IUPACN-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H89NO3Si/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-39-45-51(55)53-49(46-54)50(44-38-30-28-26-24-22-19-17-15-13-11-9-7-2)56-57(52(3,4)5,47-40-34-32-35-41-47)48-42-36-33-37-43-48/h32-38,40-44,49-50,54H,6-31,39,45-46H2,1-5H3,(H,53,55)/b44-38+/t49-,50+/m0/s1
InChIKeyYCAJGXFIBZVSLQ-SVRSDOCRSA-N
MW804.37 g/mol
LogP13.93
Rot. Bonds36

About N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide

N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide (PubChem CID 11847234) has the molecular formula C52H89NO3Si and a molecular weight of 804.37 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide
PubChem CID11847234
Molecular FormulaC52H89NO3Si
Molecular Weight804.37 g/mol
Exact Mass803.66
IUPAC NameN-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H89NO3Si/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-39-45-51(55)53-49(46-54)50(44-38-30-28-26-24-22-19-17-15-13-11-9-7-2)56-57(52(3,4)5,47-40-34-32-35-41-47)48-42-36-33-37-43-48/h32-38,40-44,49-50,54H,6-31,39,45-46H2,1-5H3,(H,53,55)/b44-38+/t49-,50+/m0/s1
InChIKeyYCAJGXFIBZVSLQ-SVRSDOCRSA-N
XLogP13.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.37
LogP ≤ 513.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide?
The IUPAC name of N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide (CID 11847234) is N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide.
What is the SMILES notation for N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide?
The canonical SMILES for N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide is CCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide?
The InChIKey is YCAJGXFIBZVSLQ-SVRSDOCRSA-N. The full InChI is InChI=1S/C52H89NO3Si/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-39-45-51(55)53-49(46-54)50(44-38-30-28-26-24-22-19-17-15-13-11-9-7-2)56-57(52(3,4)5,47-40-34-32-35-41-47)48-42-36-33-37-43-48/h32-38,40-44,49-50,54H,6-31,39,45-46H2,1-5H3,(H,53,55)/b44-38+/t49-,50+/m0/s1.
What are the key properties of N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide?
N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide has a molecular weight of 804.37 g/mol, XLogP of 13.93, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]octadecanamide is sourced from PubChem (CID 11847234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).