(E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile

C16H29NO2Si — CID 22848922

IUPAC(E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile
SMILESC/C(=C\C#N)[C@@H]1OC[C@@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H29NO2Si/c1-12-10-14(19-20(6,7)16(3,4)5)15(18-11-12)13(2)8-9-17/h8,12,14-15H,10-11H2,1-7H3/b13-8+/t12-,14+,15-/m0/s1
InChIKeyVZYKEJKZFPACOU-VEEPAONSSA-N
MW295.50 g/mol
LogP4.27
Rot. Bonds3

About (E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile

(E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile (PubChem CID 22848922) has the molecular formula C16H29NO2Si and a molecular weight of 295.50 g/mol. Its IUPAC name is (E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile
PubChem CID22848922
Molecular FormulaC16H29NO2Si
Molecular Weight295.50 g/mol
Exact Mass295.20
IUPAC Name(E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile
SMILESC/C(=C\C#N)[C@@H]1OC[C@@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H29NO2Si/c1-12-10-14(19-20(6,7)16(3,4)5)15(18-11-12)13(2)8-9-17/h8,12,14-15H,10-11H2,1-7H3/b13-8+/t12-,14+,15-/m0/s1
InChIKeyVZYKEJKZFPACOU-VEEPAONSSA-N
XLogP4.27
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile?
The IUPAC name of (E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile (CID 22848922) is (E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile.
What is the SMILES notation for (E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile?
The canonical SMILES for (E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile is C/C(=C\C#N)[C@@H]1OC[C@@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile?
The InChIKey is VZYKEJKZFPACOU-VEEPAONSSA-N. The full InChI is InChI=1S/C16H29NO2Si/c1-12-10-14(19-20(6,7)16(3,4)5)15(18-11-12)13(2)8-9-17/h8,12,14-15H,10-11H2,1-7H3/b13-8+/t12-,14+,15-/m0/s1.
What are the key properties of (E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile?
(E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile has a molecular weight of 295.50 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile is sourced from PubChem (CID 22848922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).