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

C50H93NO4Si — CID 11029151

IUPACN-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCOCc1ccccc1)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H93NO4Si/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-38-42-49(52)51-47(44-55-56(6,7)50(3,4)5)48(54-45-53-43-46-39-35-34-36-40-46)41-37-32-30-28-26-24-21-19-17-15-13-11-9-2/h34-37,39-41,47-48H,8-33,38,42-45H2,1-7H3,(H,51,52)/b41-37+/t47-,48+/m0/s1
InChIKeyOLFDUCOVKQIPAF-LBMWDWGASA-N
MW800.38 g/mol
LogP15.57
Rot. Bonds39

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

N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide (PubChem CID 11029151) has the molecular formula C50H93NO4Si and a molecular weight of 800.38 g/mol. Its IUPAC name is N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide
PubChem CID11029151
Molecular FormulaC50H93NO4Si
Molecular Weight800.38 g/mol
Exact Mass799.69
IUPAC NameN-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCOCc1ccccc1)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H93NO4Si/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-38-42-49(52)51-47(44-55-56(6,7)50(3,4)5)48(54-45-53-43-46-39-35-34-36-40-46)41-37-32-30-28-26-24-21-19-17-15-13-11-9-2/h34-37,39-41,47-48H,8-33,38,42-45H2,1-7H3,(H,51,52)/b41-37+/t47-,48+/m0/s1
InChIKeyOLFDUCOVKQIPAF-LBMWDWGASA-N
XLogP15.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.38
LogP ≤ 515.57
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,4R)-1,4-dimethoxy-4-phenylbutan-2-yl]dodecanamide
CID 10872865
N-[(2S,4S,5R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]-2-phenylacetamide
CID 44435047
N-[(2R,4S,5R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]-2-phenylacetamide
CID 44435077
tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-phenylpropan-2-yl]carbamate
CID 58420082
(5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)piperidin-2-one
CID 10315823
(2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 11017211
methyl (2S)-6-[hexadecanoyl(2-trimethylsilylethoxymethoxy)amino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 11050692
5-Acetylamino-4-phenyl-1,3-dioxane
CID 13655868
(2S,3S,4R)-1-(3,4-bis(benzyloxy)-6-((tert-butyldimethylsilyloxy)methyl)-5-hydroxytetrahydro-2H-pyran-2-yloxy)-2-hexaicosanamidooctadecane-3,4-diyl diethanoate
CID 16210726
tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate
CID 23634961
1-(2,3,4,6-Tetrakis-O-benzyl)-2,3-bis(tert-butyldimethylsilyloxy) KRN7000
CID 46783050
tert-butyl [(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyoctadecyl] carbonate
CID 134830505

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide?
The IUPAC name of N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide (CID 11029151) is N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide.
What is the SMILES notation for N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide?
The canonical SMILES for N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide is CCCCCCCCCCCCC/C=C/[C@@H](OCOCc1ccccc1)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide?
The InChIKey is OLFDUCOVKQIPAF-LBMWDWGASA-N. The full InChI is InChI=1S/C50H93NO4Si/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-38-42-49(52)51-47(44-55-56(6,7)50(3,4)5)48(54-45-53-43-46-39-35-34-36-40-46)41-37-32-30-28-26-24-21-19-17-15-13-11-9-2/h34-37,39-41,47-48H,8-33,38,42-45H2,1-7H3,(H,51,52)/b41-37+/t47-,48+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide?
N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide has a molecular weight of 800.38 g/mol, XLogP of 15.57, 39 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-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide is sourced from PubChem (CID 11029151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).