(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one

C15H32O3Si — CID 102064835

IUPAC(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one
SMILESCCC[C@H](O)[C@@H](C)C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H32O3Si/c1-9-10-13(16)11(2)14(17)12(3)18-19(7,8)15(4,5)6/h11-13,16H,9-10H2,1-8H3/t11-,12+,13+/m1/s1
InChIKeyCAJFCKZFHZTMIW-AGIUHOORSA-N
MW288.50 g/mol
LogP3.76
Rot. Bonds7

About (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one

(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one (PubChem CID 102064835) has the molecular formula C15H32O3Si and a molecular weight of 288.50 g/mol. Its IUPAC name is (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one.

Molecular Properties

Compound Name(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one
PubChem CID102064835
Molecular FormulaC15H32O3Si
Molecular Weight288.50 g/mol
Exact Mass288.21
IUPAC Name(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one
SMILESCCC[C@H](O)[C@@H](C)C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H32O3Si/c1-9-10-13(16)11(2)14(17)12(3)18-19(7,8)15(4,5)6/h11-13,16H,9-10H2,1-8H3/t11-,12+,13+/m1/s1
InChIKeyCAJFCKZFHZTMIW-AGIUHOORSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916
(3S)-1,1-dibromo-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one
CID 10970420
(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 14358757
ethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxypropanoyloxy]propanoyloxy]propanoate
CID 10177567
4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-one
CID 553195
tert-butyl-hex-1-en-3-yloxy-dimethylsilane
CID 11206678
S-octyl 2-[tert-butyl(dimethyl)silyl]oxypropanethioate
CID 101482188
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoic acid
CID 100971723
(3R,4S)-4-hydroxy-3-methylheptan-2-one
CID 13172578
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxoheptanoate
CID 10708520
1-[tert-butyl(dimethyl)silyl]oxyethanol
CID 22038232

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one?
The IUPAC name of (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one (CID 102064835) is (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one.
What is the SMILES notation for (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one?
The canonical SMILES for (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one is CCC[C@H](O)[C@@H](C)C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one?
The InChIKey is CAJFCKZFHZTMIW-AGIUHOORSA-N. The full InChI is InChI=1S/C15H32O3Si/c1-9-10-13(16)11(2)14(17)12(3)18-19(7,8)15(4,5)6/h11-13,16H,9-10H2,1-8H3/t11-,12+,13+/m1/s1.
What are the key properties of (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one?
(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one has a molecular weight of 288.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one is sourced from PubChem (CID 102064835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).