(4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one

C13H28O2Si — CID 102183052

IUPAC(4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one
SMILESCCC(=O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)CC
InChIInChI=1S/C13H28O2Si/c1-8-10(3)13(15-16(5,6)7)11(4)12(14)9-2/h10-11,13H,8-9H2,1-7H3/t10-,11+,13+/m0/s1
InChIKeyKNLPQXJZOLNONQ-DMDPSCGWSA-N
MW244.45 g/mol
LogP3.87
Rot. Bonds7

About (4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one

(4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one (PubChem CID 102183052) has the molecular formula C13H28O2Si and a molecular weight of 244.45 g/mol. Its IUPAC name is (4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one.

Molecular Properties

Compound Name(4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one
PubChem CID102183052
Molecular FormulaC13H28O2Si
Molecular Weight244.45 g/mol
Exact Mass244.19
IUPAC Name(4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one
SMILESCCC(=O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)CC
InChIInChI=1S/C13H28O2Si/c1-8-10(3)13(15-16(5,6)7)11(4)12(14)9-2/h10-11,13H,8-9H2,1-7H3/t10-,11+,13+/m0/s1
InChIKeyKNLPQXJZOLNONQ-DMDPSCGWSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4,6-dimethyl-5-trimethylsilyloxyheptan-3-one
CID 11701394
4-methoxy-5-methylheptan-3-one
CID 83225969
(4R,5S)-5-hydroxy-4-methylheptan-3-one
CID 10986363
[(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate
CID 10775098
6-methoxy-4,5-dimethylhexan-3-one
CID 79416996
4,5-dimethyloctan-3-one
CID 107895813
4,5,6-trimethylheptan-3-one
CID 123222791
[(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate
CID 11084857
2-butan-2-yl-3-oxopentanoic acid
CID 162254851
2-trimethylsilyloxybutanoic acid
CID 88616813
4-chloro-2-methyl-3-trimethylsilyloxybutanoic acid
CID 57318038
[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate
CID 10931886

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one?
The IUPAC name of (4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one (CID 102183052) is (4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one.
What is the SMILES notation for (4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one?
The canonical SMILES for (4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one is CCC(=O)[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)CC.
What is the InChIKey of (4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one?
The InChIKey is KNLPQXJZOLNONQ-DMDPSCGWSA-N. The full InChI is InChI=1S/C13H28O2Si/c1-8-10(3)13(15-16(5,6)7)11(4)12(14)9-2/h10-11,13H,8-9H2,1-7H3/t10-,11+,13+/m0/s1.
What are the key properties of (4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one?
(4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one has a molecular weight of 244.45 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one is sourced from PubChem (CID 102183052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).