(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one

C16H26O2Si — CID 101209372

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)Cc1ccccc1
InChIInChI=1S/C16H26O2Si/c1-13(18-19(5,6)16(2,3)4)15(17)12-14-10-8-7-9-11-14/h7-11,13H,12H2,1-6H3/t13-/m0/s1
InChIKeyRHSSWIQUWIIXEA-ZDUSSCGKSA-N
MW278.47 g/mol
LogP4.21
Rot. Bonds5

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one (PubChem CID 101209372) has the molecular formula C16H26O2Si and a molecular weight of 278.47 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one
PubChem CID101209372
Molecular FormulaC16H26O2Si
Molecular Weight278.47 g/mol
Exact Mass278.17
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)Cc1ccccc1
InChIInChI=1S/C16H26O2Si/c1-13(18-19(5,6)16(2,3)4)15(17)12-14-10-8-7-9-11-14/h7-11,13H,12H2,1-6H3/t13-/m0/s1
InChIKeyRHSSWIQUWIIXEA-ZDUSSCGKSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 54.21
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

benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
[tert-butyl(dimethyl)silyl] 2-phenylacetate
CID 528591
tert-butyl-dimethyl-[(2R)-1-phenylpropan-2-yl]oxysilane
CID 59920354
tert-butyl-dimethyl-[(2S)-3-methylidene-5-phenylpentan-2-yl]oxysilane
CID 101349147
S-phenyl (2S)-2-[tert-butyl(dimethyl)silyl]oxypropanethioate
CID 134886996
(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 14358757
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 11689460
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 159754279
benzyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
CID 59211797
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentan-2-ol
CID 67144308
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentan-3-ol
CID 57308546
tert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane
CID 87181942

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one (CID 101209372) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one is C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)Cc1ccccc1.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one?
The InChIKey is RHSSWIQUWIIXEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26O2Si/c1-13(18-19(5,6)16(2,3)4)15(17)12-14-10-8-7-9-11-14/h7-11,13H,12H2,1-6H3/t13-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one has a molecular weight of 278.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one is sourced from PubChem (CID 101209372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).