[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate

C17H32O4Si — CID 23245525

IUPAC[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H32O4Si/c1-16(2,3)15(19)20-13-9-12(18)10-14(11-13)21-22(7,8)17(4,5)6/h13-14H,9-11H2,1-8H3/t13-,14-/m1/s1
InChIKeyGDYHXPSDTBQJIJ-ZIAGYGMSSA-N
MW328.53 g/mol
LogP4.09
Rot. Bonds3

About [(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate

[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate (PubChem CID 23245525) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is [(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate
PubChem CID23245525
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H32O4Si/c1-16(2,3)15(19)20-13-9-12(18)10-14(11-13)21-22(7,8)17(4,5)6/h13-14H,9-11H2,1-8H3/t13-,14-/m1/s1
InChIKeyGDYHXPSDTBQJIJ-ZIAGYGMSSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate (CID 23245525) is [(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate?
The InChIKey is GDYHXPSDTBQJIJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-16(2,3)15(19)20-13-9-12(18)10-14(11-13)21-22(7,8)17(4,5)6/h13-14H,9-11H2,1-8H3/t13-,14-/m1/s1.
What are the key properties of [(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate?
[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate has a molecular weight of 328.53 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 23245525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).