tert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate

C18H36O4Si — CID 134939507

IUPACtert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate
SMILESCCCC(CC=O)C(O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-10-11-14(12-13-19)15(16(20)21-17(2,3)4)22-23(8,9)18(5,6)7/h13-15H,10-12H2,1-9H3
InChIKeyBVCNEOKJLKJURK-UHFFFAOYSA-N
MW344.57 g/mol
LogP4.72
Rot. Bonds8

About tert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate

tert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate (PubChem CID 134939507) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is tert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate
PubChem CID134939507
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Nametert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate
SMILESCCCC(CC=O)C(O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-10-11-14(12-13-19)15(16(20)21-17(2,3)4)22-23(8,9)18(5,6)7/h13-15H,10-12H2,1-9H3
InChIKeyBVCNEOKJLKJURK-UHFFFAOYSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S)-4-methyl-5-oxo-2-triethylsilyloxypentyl] 2,2-dimethylpropanoate
CID 25108327
Ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopentanoate
CID 135066118
[(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate
CID 101214067
methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-propan-2-ylpentanoate
CID 58100761
Methyl 4-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-propan-2-ylpentanoate
CID 76655841
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-propan-2-ylpentanoate
CID 87182773
[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-oxohexyl] 2,2-dimethylpropanoate
CID 11078855
methyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-5-oxopentanoate
CID 11108990
tert-butyl (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-5-oxoheptanoate
CID 11234201
tert-butyl (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-5-oxopentanoate
CID 11359965

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate?
The IUPAC name of tert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate (CID 134939507) is tert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate.
What is the SMILES notation for tert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate?
The canonical SMILES for tert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate is CCCC(CC=O)C(O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate?
The InChIKey is BVCNEOKJLKJURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-10-11-14(12-13-19)15(16(20)21-17(2,3)4)22-23(8,9)18(5,6)7/h13-15H,10-12H2,1-9H3.
What are the key properties of tert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate?
tert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate has a molecular weight of 344.57 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate is sourced from PubChem (CID 134939507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).