(E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile

C17H31NO3Si — CID 10860363

IUPAC(E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile
SMILESCO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C(C)=C/C#N)OC[C@@H]1C
InChIInChI=1S/C17H31NO3Si/c1-12(9-10-18)15-16(14(19-6)13(2)11-20-15)21-22(7,8)17(3,4)5/h9,13-16H,11H2,1-8H3/b12-9+/t13-,14-,15-,16+/m0/s1
InChIKeyLXTCFTAVFHMIIQ-YOMBRXGLSA-N
MW325.53 g/mol
LogP3.90
Rot. Bonds4

About (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile

(E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile (PubChem CID 10860363) has the molecular formula C17H31NO3Si and a molecular weight of 325.53 g/mol. Its IUPAC name is (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile
PubChem CID10860363
Molecular FormulaC17H31NO3Si
Molecular Weight325.53 g/mol
Exact Mass325.21
IUPAC Name(E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile
SMILESCO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C(C)=C/C#N)OC[C@@H]1C
InChIInChI=1S/C17H31NO3Si/c1-12(9-10-18)15-16(14(19-6)13(2)11-20-15)21-22(7,8)17(3,4)5/h9,13-16H,11H2,1-8H3/b12-9+/t13-,14-,15-,16+/m0/s1
InChIKeyLXTCFTAVFHMIIQ-YOMBRXGLSA-N
XLogP3.90
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile?
The IUPAC name of (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile (CID 10860363) is (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile.
What is the SMILES notation for (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile?
The canonical SMILES for (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile is CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C(C)=C/C#N)OC[C@@H]1C.
What is the InChIKey of (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile?
The InChIKey is LXTCFTAVFHMIIQ-YOMBRXGLSA-N. The full InChI is InChI=1S/C17H31NO3Si/c1-12(9-10-18)15-16(14(19-6)13(2)11-20-15)21-22(7,8)17(3,4)5/h9,13-16H,11H2,1-8H3/b12-9+/t13-,14-,15-,16+/m0/s1.
What are the key properties of (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile?
(E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile has a molecular weight of 325.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enenitrile is sourced from PubChem (CID 10860363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).