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

C14H30O2Si — CID 11219118

IUPAC(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylheptan-3-one
SMILESCCC(=O)[C@@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H30O2Si/c1-9-12(15)11(3)13(10-2)16-17(7,8)14(4,5)6/h11,13H,9-10H2,1-8H3/t11-,13-/m1/s1
InChIKeyVNCCJUULVQXVPW-DGCLKSJQSA-N
MW258.48 g/mol
LogP4.40
Rot. Bonds6

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

(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylheptan-3-one (PubChem CID 11219118) has the molecular formula C14H30O2Si and a molecular weight of 258.48 g/mol. Its IUPAC name is (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylheptan-3-one.

Molecular Properties

Compound Name(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylheptan-3-one
PubChem CID11219118
Molecular FormulaC14H30O2Si
Molecular Weight258.48 g/mol
Exact Mass258.20
IUPAC Name(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylheptan-3-one
SMILESCCC(=O)[C@@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H30O2Si/c1-9-12(15)11(3)13(10-2)16-17(7,8)14(4,5)6/h11,13H,9-10H2,1-8H3/t11-,13-/m1/s1
InChIKeyVNCCJUULVQXVPW-DGCLKSJQSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.48
LogP ≤ 54.40
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

2-(((tert-Butyldimethylsilyl)oxy)methyl)cyclopentanone
CID 10922280
(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexanal
CID 11821284
(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylhexan-2-one
CID 10377185
(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxoheptanal
CID 11437650
(4S,5R)-4-methyl-5-trimethylsilyloxyheptan-3-one
CID 11557578
(4R,5S,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one
CID 11715729
(4S,5S,6S)-4,6-dimethyl-5-triethylsilyloxyoctan-3-one
CID 11716179
(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptan-3-one
CID 11821760
2-[Tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one
CID 13398604
(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptan-3-one
CID 13891738
(2R,4R,5S)-2-[tert-butyl(dimethyl)silyl]-5-hydroxy-4,6-dimethylheptan-3-one
CID 14662770
(6S)-4,6-dimethyl-5-triethylsilyloxyoctan-3-one
CID 46197383

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylheptan-3-one?
The IUPAC name of (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylheptan-3-one (CID 11219118) is (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylheptan-3-one.
What is the SMILES notation for (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylheptan-3-one?
The canonical SMILES for (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylheptan-3-one is CCC(=O)[C@@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylheptan-3-one?
The InChIKey is VNCCJUULVQXVPW-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H30O2Si/c1-9-12(15)11(3)13(10-2)16-17(7,8)14(4,5)6/h11,13H,9-10H2,1-8H3/t11-,13-/m1/s1.
What are the key properties of (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylheptan-3-one?
(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylheptan-3-one has a molecular weight of 258.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylheptan-3-one is sourced from PubChem (CID 11219118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).