5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid

C12H24O5Si — CID 87980583

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid
SMILESCC(O[Si](C)(C)C(C)(C)C)C(=O)CC(O)C(=O)O
InChIInChI=1S/C12H24O5Si/c1-8(9(13)7-10(14)11(15)16)17-18(5,6)12(2,3)4/h8,10,14H,7H2,1-6H3,(H,15,16)
InChIKeyNBAVDEWENUNHCT-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.80
Rot. Bonds6

About 5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid

5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid (PubChem CID 87980583) has the molecular formula C12H24O5Si and a molecular weight of 276.40 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid
PubChem CID87980583
Molecular FormulaC12H24O5Si
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid
SMILESCC(O[Si](C)(C)C(C)(C)C)C(=O)CC(O)C(=O)O
InChIInChI=1S/C12H24O5Si/c1-8(9(13)7-10(14)11(15)16)17-18(5,6)12(2,3)4/h8,10,14H,7H2,1-6H3,(H,15,16)
InChIKeyNBAVDEWENUNHCT-UHFFFAOYSA-N
XLogP1.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trimethylsilyl glucose
CID 87323113
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 23631762
ethyl (2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 24823367
methyl (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5-methoxyhexanoate
CID 72945079
Tms-fructose
CID 129717754
Tms-sorbose
CID 129724070
Sorbose tms ether
CID 129819416
ethyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 135038443
(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate
CID 139115328
ethyl (2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 178342107
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-trimethylsilylhexan-1-one
CID 20638751
2,3,4,5,6-Pentahydroxy-1-trimethylsilylhexan-1-one
CID 22114625

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid (CID 87980583) is 5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid is CC(O[Si](C)(C)C(C)(C)C)C(=O)CC(O)C(=O)O.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid?
The InChIKey is NBAVDEWENUNHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5Si/c1-8(9(13)7-10(14)11(15)16)17-18(5,6)12(2,3)4/h8,10,14H,7H2,1-6H3,(H,15,16).
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid?
5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-oxohexanoic acid is sourced from PubChem (CID 87980583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).