(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide

C54H89NO4Si — CID 91248120

IUPAC(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide
SMILESCCCCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N[C@@H]1COC(C)(C)O[C@H]1C=CCCC=C(C)CCCCCCCCC
InChIInChI=1S/C54H89NO4Si/c1-9-11-13-15-17-18-19-20-21-23-25-35-44-51(59-60(53(4,5)6,47-39-31-27-32-40-47)48-41-33-28-34-42-48)52(56)55-49-45-57-54(7,8)58-50(49)43-36-26-30-38-46(3)37-29-24-22-16-14-12-10-2/h27-28,31-34,36,38-43,49-51H,9-26,29-30,35,37,44-45H2,1-8H3,(H,55,56)/t49-,50+,51+/m1/s1
InChIKeyKUDHEMLAAICEQH-YFKBBKMWSA-N
MW844.39 g/mol
LogP14.08
Rot. Bonds31

About (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide

(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide (PubChem CID 91248120) has the molecular formula C54H89NO4Si and a molecular weight of 844.39 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide.

Molecular Properties

Compound Name(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide
PubChem CID91248120
Molecular FormulaC54H89NO4Si
Molecular Weight844.39 g/mol
Exact Mass843.66
IUPAC Name(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide
SMILESCCCCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N[C@@H]1COC(C)(C)O[C@H]1C=CCCC=C(C)CCCCCCCCC
InChIInChI=1S/C54H89NO4Si/c1-9-11-13-15-17-18-19-20-21-23-25-35-44-51(59-60(53(4,5)6,47-39-31-27-32-40-47)48-41-33-28-34-42-48)52(56)55-49-45-57-54(7,8)58-50(49)43-36-26-30-38-46(3)37-29-24-22-16-14-12-10-2/h27-28,31-34,36,38-43,49-51H,9-26,29-30,35,37,44-45H2,1-8H3,(H,55,56)/t49-,50+,51+/m1/s1
InChIKeyKUDHEMLAAICEQH-YFKBBKMWSA-N
XLogP14.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.39
LogP ≤ 514.08
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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Related Compounds

(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide
CID 12043091
(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
[(3R)-1-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecylamino)propoxy]decan-3-yl] dodecanoate
CID 57757074
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide
CID 60066184
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide
CID 60066191
(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide
CID 91102969
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide;(2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-yl]hexadecanamide;(2S)-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
CID 161478867
(2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
CID 10876495
N-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)octadec-4-en-2-yl]octadecanamide
CID 11029151
(E,2R)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4R,5S)-2,2-dimethyl-4-pentadecyl-1,3-dioxan-5-yl]octadec-3-enamide
CID 11051164
[(2R)-1-[[(2S,3R,4E,8E)-3-[tert-butyl(diphenyl)silyl]oxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]amino]-1-oxooctadecan-2-yl] acetate
CID 11829156
2-[tert-butyl(diphenyl)silyl]oxy-N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide
CID 20747857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide?
The IUPAC name of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide (CID 91248120) is (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide.
What is the SMILES notation for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide?
The canonical SMILES for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide is CCCCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N[C@@H]1COC(C)(C)O[C@H]1C=CCCC=C(C)CCCCCCCCC.
What is the InChIKey of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide?
The InChIKey is KUDHEMLAAICEQH-YFKBBKMWSA-N. The full InChI is InChI=1S/C54H89NO4Si/c1-9-11-13-15-17-18-19-20-21-23-25-35-44-51(59-60(53(4,5)6,47-39-31-27-32-40-47)48-41-33-28-34-42-48)52(56)55-49-45-57-54(7,8)58-50(49)43-36-26-30-38-46(3)37-29-24-22-16-14-12-10-2/h27-28,31-34,36,38-43,49-51H,9-26,29-30,35,37,44-45H2,1-8H3,(H,55,56)/t49-,50+,51+/m1/s1.
What are the key properties of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide?
(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide has a molecular weight of 844.39 g/mol, XLogP of 14.08, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(4S,5R)-2,2-dimethyl-4-(6-methylpentadeca-1,5-dienyl)-1,3-dioxan-5-yl]hexadecanamide is sourced from PubChem (CID 91248120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).