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

C16H29NO2Si — CID 57288571

IUPAC3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile
SMILESCC(=CC#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/t12-,14+,15-/m0/s1
InChIKeyVZYKEJKZFPACOU-CFVMTHIKSA-N
MW295.50 g/mol
LogP4.27
Rot. Bonds3

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

3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile (PubChem CID 57288571) has the molecular formula C16H29NO2Si and a molecular weight of 295.50 g/mol. Its IUPAC name is 3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile.

Molecular Properties

Compound Name3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile
PubChem CID57288571
Molecular FormulaC16H29NO2Si
Molecular Weight295.50 g/mol
Exact Mass295.20
IUPAC Name3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile
SMILESCC(=CC#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/t12-,14+,15-/m0/s1
InChIKeyVZYKEJKZFPACOU-CFVMTHIKSA-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 3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile with MolForge

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Related Compounds

(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-enenitrile
CID 101349437
(E)-3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile
CID 22848921
(E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile
CID 22848922
tert-butyl-[(2S,3R,5R)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-5-methyloxan-3-yl]oxy-dimethylsilane
CID 22848926
tert-butyl-[(2S,3R,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-5-methyloxan-3-yl]oxy-dimethylsilane
CID 22848928
tert-butyl-[(2S,3R,5R)-2-deca-2,4,6-trien-2-yl-5-methyloxan-3-yl]oxy-dimethylsilane
CID 57078524
tert-butyl-[(2S,3R,5S)-2-deca-2,4,6-trien-2-yl-5-methyloxan-3-yl]oxy-dimethylsilane
CID 57086607
3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile
CID 57214141
tert-butyl-[(2S,3R,5S)-2-[(2E,4Z,6E)-deca-2,4,6-trien-2-yl]-5-methyloxan-3-yl]oxy-dimethylsilane
CID 88485665
tert-butyl-[(2S,3R,5R)-2-[(2E,4Z,6E)-deca-2,4,6-trien-2-yl]-5-methyloxan-3-yl]oxy-dimethylsilane
CID 88485666
(E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile
CID 10860363
2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile
CID 11772082

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile?
The IUPAC name of 3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile (CID 57288571) is 3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile.
What is the SMILES notation for 3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile?
The canonical SMILES for 3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile is CC(=CC#N)[C@@H]1OC[C@@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile?
The InChIKey is VZYKEJKZFPACOU-CFVMTHIKSA-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/t12-,14+,15-/m0/s1.
What are the key properties of 3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile?
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 3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile is sourced from PubChem (CID 57288571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).