[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate

C24H33NO3Si — CID 102522547

IUPAC[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC[C@H](/C=C/CCc1ccccc1)OC(=O)c1ccccn1
InChIInChI=1S/C24H33NO3Si/c1-24(2,3)29(4,5)27-19-21(28-23(26)22-17-11-12-18-25-22)16-10-9-15-20-13-7-6-8-14-20/h6-8,10-14,16-18,21H,9,15,19H2,1-5H3/b16-10+/t21-/m0/s1
InChIKeyXKYOZHZXKLGQGO-DCINASHKSA-N
MW411.62 g/mol
LogP5.82
Rot. Bonds9

About [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate

[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate (PubChem CID 102522547) has the molecular formula C24H33NO3Si and a molecular weight of 411.62 g/mol. Its IUPAC name is [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate
PubChem CID102522547
Molecular FormulaC24H33NO3Si
Molecular Weight411.62 g/mol
Exact Mass411.22
IUPAC Name[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC[C@H](/C=C/CCc1ccccc1)OC(=O)c1ccccn1
InChIInChI=1S/C24H33NO3Si/c1-24(2,3)29(4,5)27-19-21(28-23(26)22-17-11-12-18-25-22)16-10-9-15-20-13-7-6-8-14-20/h6-8,10-14,16-18,21H,9,15,19H2,1-5H3/b16-10+/t21-/m0/s1
InChIKeyXKYOZHZXKLGQGO-DCINASHKSA-N
XLogP5.82
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.62
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-[(E)-6-phenyl-2-(1,3-thiazol-2-yl)hex-3-enoxy]silane
CID 132602283
tert-butyl-dimethyl-[(E,2R)-2-(2,3,4,5,6-pentafluorophenyl)-6-phenylhex-3-enoxy]silane
CID 57413406
[(E,2R)-2-[2,6-bis(methoxymethoxy)phenyl]-6-phenylhex-3-enoxy]-tert-butyl-dimethylsilane
CID 102522555
(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 129403826
[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl] N-methyl-N-(2-pyridin-2-ylethyl)carbamate
CID 178172851
prop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate
CID 11212824
(2-methyl-1-phenylpropyl) pyridine-2-carboxylate
CID 100987020
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311
tert-butyl-[(2R,3R)-2,3-dichloro-5-phenylpentoxy]-dimethylsilane
CID 86287443
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
1-aminoethyl pyridine-2-carboxylate
CID 141264689
[(3R,4E)-5,9-dimethyldeca-4,8-dien-3-yl] pyridine-2-carboxylate
CID 71663754

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate?
The IUPAC name of [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate (CID 102522547) is [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate.
What is the SMILES notation for [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate?
The canonical SMILES for [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate is CC(C)(C)[Si](C)(C)OC[C@H](/C=C/CCc1ccccc1)OC(=O)c1ccccn1.
What is the InChIKey of [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate?
The InChIKey is XKYOZHZXKLGQGO-DCINASHKSA-N. The full InChI is InChI=1S/C24H33NO3Si/c1-24(2,3)29(4,5)27-19-21(28-23(26)22-17-11-12-18-25-22)16-10-9-15-20-13-7-6-8-14-20/h6-8,10-14,16-18,21H,9,15,19H2,1-5H3/b16-10+/t21-/m0/s1.
What are the key properties of [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate?
[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate has a molecular weight of 411.62 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-phenylhex-3-en-2-yl] pyridine-2-carboxylate is sourced from PubChem (CID 102522547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).