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

C50H85NO3Si — CID 90968598

IUPACN-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H85NO3Si/c1-6-8-10-12-14-16-18-20-22-24-26-28-36-42-48(52)47(51-49(53)43-37-29-27-25-23-21-19-17-15-13-11-9-7-2)44-54-55(50(3,4)5,45-38-32-30-33-39-45)46-40-34-31-35-41-46/h30-36,38-42,47-48,52H,6-29,37,43-44H2,1-5H3,(H,51,53)/t47-,48+/m0/s1
InChIKeyMKHAWNOHJVQJAI-JYHRMSDVSA-N
MW776.32 g/mol
LogP13.15
Rot. Bonds34

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

N-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide (PubChem CID 90968598) has the molecular formula C50H85NO3Si and a molecular weight of 776.32 g/mol. Its IUPAC name is N-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide
PubChem CID90968598
Molecular FormulaC50H85NO3Si
Molecular Weight776.32 g/mol
Exact Mass775.63
IUPAC NameN-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H85NO3Si/c1-6-8-10-12-14-16-18-20-22-24-26-28-36-42-48(52)47(51-49(53)43-37-29-27-25-23-21-19-17-15-13-11-9-7-2)44-54-55(50(3,4)5,45-38-32-30-33-39-45)46-40-34-31-35-41-46/h30-36,38-42,47-48,52H,6-29,37,43-44H2,1-5H3,(H,51,53)/t47-,48+/m0/s1
InChIKeyMKHAWNOHJVQJAI-JYHRMSDVSA-N
XLogP13.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.32
LogP ≤ 513.15
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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Related Compounds

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-phenylacetamide
CID 54752735
N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]octanamide
CID 10567660
N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide
CID 10661263
N-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide
CID 10779936
N-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]-2,2,2-trifluoroacetamide
CID 53465867
(2s,3r,4e)-1-O-t-butyldiphenylsilyl-2-dichloroacetamido-4-octadecen-1,3-diol
CID 134163464
(2s,3r,4e)-3-O-t-butyldiphenylsilyl-2-dichloroacetamido-4-octadecen-1,3-diol
CID 134163481
N-[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-methyloctadeca-4,8-dien-2-yl]-2,2,2-trifluoroacetamide
CID 11093495
(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide
CID 12043092
N-[(E,2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide
CID 14035022
N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide
CID 51032269
N-[1-[[[(1,1-Dimethylethyl)diphenylsilyl]oxy]methyl]-2-hydroxybutyl]Heptanamide
CID 54199636

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide?
The IUPAC name of N-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide (CID 90968598) is N-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide is CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide?
The InChIKey is MKHAWNOHJVQJAI-JYHRMSDVSA-N. The full InChI is InChI=1S/C50H85NO3Si/c1-6-8-10-12-14-16-18-20-22-24-26-28-36-42-48(52)47(51-49(53)43-37-29-27-25-23-21-19-17-15-13-11-9-7-2)44-54-55(50(3,4)5,45-38-32-30-33-39-45)46-40-34-31-35-41-46/h30-36,38-42,47-48,52H,6-29,37,43-44H2,1-5H3,(H,51,53)/t47-,48+/m0/s1.
What are the key properties of N-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide?
N-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide has a molecular weight of 776.32 g/mol, XLogP of 13.15, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide is sourced from PubChem (CID 90968598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).