(3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile

C18H33NO2Si — CID 10969374

IUPAC(3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile
SMILESC[C@@H](CC#N)C[C@@H]1CC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C18H33NO2Si/c1-15(10-12-19)14-17-9-7-8-16(21-17)11-13-20-22(5,6)18(2,3)4/h7-8,15-17H,9-11,13-14H2,1-6H3/t15-,16-,17-/m0/s1
InChIKeyGHWDZDASYGNMML-ULQDDVLXSA-N
MW323.55 g/mol
LogP5.05
Rot. Bonds7

About (3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile

(3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile (PubChem CID 10969374) has the molecular formula C18H33NO2Si and a molecular weight of 323.55 g/mol. Its IUPAC name is (3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name(3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile
PubChem CID10969374
Molecular FormulaC18H33NO2Si
Molecular Weight323.55 g/mol
Exact Mass323.23
IUPAC Name(3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile
SMILESC[C@@H](CC#N)C[C@@H]1CC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C18H33NO2Si/c1-15(10-12-19)14-17-9-7-8-16(21-17)11-13-20-22(5,6)18(2,3)4/h7-8,15-17H,9-11,13-14H2,1-6H3/t15-,16-,17-/m0/s1
InChIKeyGHWDZDASYGNMML-ULQDDVLXSA-N
XLogP5.05
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.55
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile?
The IUPAC name of (3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile (CID 10969374) is (3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile.
What is the SMILES notation for (3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile?
The canonical SMILES for (3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile is C[C@@H](CC#N)C[C@@H]1CC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile?
The InChIKey is GHWDZDASYGNMML-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H33NO2Si/c1-15(10-12-19)14-17-9-7-8-16(21-17)11-13-20-22(5,6)18(2,3)4/h7-8,15-17H,9-11,13-14H2,1-6H3/t15-,16-,17-/m0/s1.
What are the key properties of (3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile?
(3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile has a molecular weight of 323.55 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile is sourced from PubChem (CID 10969374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).