[(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate

C62H127NO6Si3 — CID 11513609

IUPAC[(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](/C=C/[C@@H](CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C62H127NO6Si3/c1-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-58(67-54(3)64)59(65)63-56(53-66-70(13,14)60(4,5)6)57(69-72(17,18)62(10,11)12)52-51-55(68-71(15,16)61(7,8)9)49-47-45-43-41-30-28-26-24-22-20-2/h51-52,55-58H,19-50,53H2,1-18H3,(H,63,65)/b52-51+/t55-,56+,57-,58-/m1/s1
InChIKeyHXDDFTONUGABLO-VNQXHFRYSA-N
MW1066.96 g/mol
LogP20.28
Rot. Bonds45

About [(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate

[(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate (PubChem CID 11513609) has the molecular formula C62H127NO6Si3 and a molecular weight of 1066.96 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate
PubChem CID11513609
Molecular FormulaC62H127NO6Si3
Molecular Weight1066.96 g/mol
Exact Mass1065.90
IUPAC Name[(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](/C=C/[C@@H](CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C62H127NO6Si3/c1-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-58(67-54(3)64)59(65)63-56(53-66-70(13,14)60(4,5)6)57(69-72(17,18)62(10,11)12)52-51-55(68-71(15,16)61(7,8)9)49-47-45-43-41-30-28-26-24-22-20-2/h51-52,55-58H,19-50,53H2,1-18H3,(H,63,65)/b52-51+/t55-,56+,57-,58-/m1/s1
InChIKeyHXDDFTONUGABLO-VNQXHFRYSA-N
XLogP20.28
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.96
LogP ≤ 520.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze [(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate with MolForge

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Related Compounds

(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine
CID 11365820
tert-butyl-(1-iodooct-1-en-3-yloxy)-dimethylsilane
CID 53400857
3-[tert-butyl(dimethyl)silyl]oxyoctadecan-2-one
CID 46237114
[(6S)-16-[tert-butyl(dimethyl)silyl]oxyhexadecan-6-yl] acetate
CID 10669508
[1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate
CID 154288709
(Z,2R)-N-[(2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(1S,2R)-2-decylcyclopropyl]decan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-10-[(1S,2R)-2-decylcyclopropyl]dec-5-enamide
CID 11205448
2-[tert-butyl(dimethyl)silyl]oxytridecanal
CID 170917454
[(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate
CID 10842966
(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptanal
CID 10490533
tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate
CID 11752411
[(1E,3E)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]trideca-1,3-dien-5-yl] acetate
CID 15925212
[3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate
CID 162981910

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate?
The IUPAC name of [(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate (CID 11513609) is [(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate?
The canonical SMILES for [(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate is CCCCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](/C=C/[C@@H](CCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate?
The InChIKey is HXDDFTONUGABLO-VNQXHFRYSA-N. The full InChI is InChI=1S/C62H127NO6Si3/c1-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-58(67-54(3)64)59(65)63-56(53-66-70(13,14)60(4,5)6)57(69-72(17,18)62(10,11)12)52-51-55(68-71(15,16)61(7,8)9)49-47-45-43-41-30-28-26-24-22-20-2/h51-52,55-58H,19-50,53H2,1-18H3,(H,63,65)/b52-51+/t55-,56+,57-,58-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate?
[(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate has a molecular weight of 1066.96 g/mol, XLogP of 20.28, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate is sourced from PubChem (CID 11513609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).