tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate

C16H32O4Si — CID 90353227

IUPACtert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate
SMILESCC(=O)C[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O4Si/c1-12(17)10-13(11-14(18)19-15(2,3)4)20-21(8,9)16(5,6)7/h13H,10-11H2,1-9H3/t13-/m0/s1
InChIKeyHYOVPRLALRLBKX-ZDUSSCGKSA-N
MW316.51 g/mol
LogP4.09
Rot. Bonds6

About tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate

tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate (PubChem CID 90353227) has the molecular formula C16H32O4Si and a molecular weight of 316.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate
PubChem CID90353227
Molecular FormulaC16H32O4Si
Molecular Weight316.51 g/mol
Exact Mass316.21
IUPAC Nametert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate
SMILESCC(=O)C[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O4Si/c1-12(17)10-13(11-14(18)19-15(2,3)4)20-21(8,9)16(5,6)7/h13H,10-11H2,1-9H3/t13-/m0/s1
InChIKeyHYOVPRLALRLBKX-ZDUSSCGKSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
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 tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate?
The IUPAC name of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate (CID 90353227) is tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate.
What is the SMILES notation for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate?
The canonical SMILES for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate is CC(=O)C[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate?
The InChIKey is HYOVPRLALRLBKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H32O4Si/c1-12(17)10-13(11-14(18)19-15(2,3)4)20-21(8,9)16(5,6)7/h13H,10-11H2,1-9H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate?
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate has a molecular weight of 316.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate is sourced from PubChem (CID 90353227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).