N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide

C56H101NO4SSi2 — CID 59866708

IUPACN-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C56H101NO4SSi2/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-43-49-62(58,59)57-53(50-60-63(9,10)55(3,4)5)54(48-42-34-32-30-28-26-24-22-20-18-16-14-12-2)61-64(56(6,7)8,51-44-38-36-39-45-51)52-46-40-37-41-47-52/h36-42,44-48,53-54,57H,11-35,43,49-50H2,1-10H3/b48-42+/t53-,54+/m0/s1
InChIKeyMMTQGIITPDAKCP-RANRASDPSA-N
MW940.67 g/mol
LogP15.98
Rot. Bonds38

About N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide

N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide (PubChem CID 59866708) has the molecular formula C56H101NO4SSi2 and a molecular weight of 940.67 g/mol. Its IUPAC name is N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide
PubChem CID59866708
Molecular FormulaC56H101NO4SSi2
Molecular Weight940.67 g/mol
Exact Mass939.70
IUPAC NameN-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C56H101NO4SSi2/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-43-49-62(58,59)57-53(50-60-63(9,10)55(3,4)5)54(48-42-34-32-30-28-26-24-22-20-18-16-14-12-2)61-64(56(6,7)8,51-44-38-36-39-45-51)52-46-40-37-41-47-52/h36-42,44-48,53-54,57H,11-35,43,49-50H2,1-10H3/b48-42+/t53-,54+/m0/s1
InChIKeyMMTQGIITPDAKCP-RANRASDPSA-N
XLogP15.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.67
LogP ≤ 515.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide?
The IUPAC name of N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide (CID 59866708) is N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide.
What is the SMILES notation for N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide?
The canonical SMILES for N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide is CCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)NS(=O)(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide?
The InChIKey is MMTQGIITPDAKCP-RANRASDPSA-N. The full InChI is InChI=1S/C56H101NO4SSi2/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-43-49-62(58,59)57-53(50-60-63(9,10)55(3,4)5)54(48-42-34-32-30-28-26-24-22-20-18-16-14-12-2)61-64(56(6,7)8,51-44-38-36-39-45-51)52-46-40-37-41-47-52/h36-42,44-48,53-54,57H,11-35,43,49-50H2,1-10H3/b48-42+/t53-,54+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide?
N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide has a molecular weight of 940.67 g/mol, XLogP of 15.98, 38 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide is sourced from PubChem (CID 59866708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).