(3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one

C17H36O4Si — CID 138968890

IUPAC(3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one
SMILESCOC(C[C@@H](C)C(=O)[C@@H](C)CCO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C17H36O4Si/c1-13(10-11-21-22(8,9)17(3,4)5)16(18)14(2)12-15(19-6)20-7/h13-15H,10-12H2,1-9H3/t13-,14+/m0/s1
InChIKeyRSZOEFKGKZHYPJ-UONOGXRCSA-N
MW332.56 g/mol
LogP4.25
Rot. Bonds10

About (3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one

(3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one (PubChem CID 138968890) has the molecular formula C17H36O4Si and a molecular weight of 332.56 g/mol. Its IUPAC name is (3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one.

Molecular Properties

Compound Name(3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one
PubChem CID138968890
Molecular FormulaC17H36O4Si
Molecular Weight332.56 g/mol
Exact Mass332.24
IUPAC Name(3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one
SMILESCOC(C[C@@H](C)C(=O)[C@@H](C)CCO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C17H36O4Si/c1-13(10-11-21-22(8,9)17(3,4)5)16(18)14(2)12-15(19-6)20-7/h13-15H,10-12H2,1-9H3/t13-,14+/m0/s1
InChIKeyRSZOEFKGKZHYPJ-UONOGXRCSA-N
XLogP4.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.56
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoate
CID 14234520
methyl (4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoate
CID 11219571
methyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2-dimethylpentanoate
CID 124629533
[(3S)-3-bromobutoxy]-tert-butyl-dimethylsilane
CID 125499133
methyl (2S)-8-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-dimethylnonanoate
CID 87528215
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxyhexan-2-one
CID 16756247
ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoate
CID 101084181
[(3R)-4-bromo-3-methylbutoxy]-tert-butyl-dimethylsilane
CID 10902026
tert-butyl-[(3R)-5-iodo-3-methoxypentoxy]-dimethylsilane
CID 10498589
(3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpentane-2,3-diol
CID 71545770
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoic acid
CID 87766399
(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentan-1-ol
CID 10467808

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one?
The IUPAC name of (3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one (CID 138968890) is (3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one.
What is the SMILES notation for (3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one?
The canonical SMILES for (3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one is COC(C[C@@H](C)C(=O)[C@@H](C)CCO[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of (3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one?
The InChIKey is RSZOEFKGKZHYPJ-UONOGXRCSA-N. The full InChI is InChI=1S/C17H36O4Si/c1-13(10-11-21-22(8,9)17(3,4)5)16(18)14(2)12-15(19-6)20-7/h13-15H,10-12H2,1-9H3/t13-,14+/m0/s1.
What are the key properties of (3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one?
(3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one has a molecular weight of 332.56 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxy-3,5-dimethylheptan-4-one is sourced from PubChem (CID 138968890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).