methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate

C17H28O3SSi — CID 10545140

IUPACmethyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate
SMILESCOC(=O)[C@@H](C)C[C@H](C[Si](C)(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O3SSi/c1-13-7-9-15(10-8-13)21(19)16(12-22(4,5)6)11-14(2)17(18)20-3/h7-10,14,16H,11-12H2,1-6H3/t14-,16+,21-/m0/s1
InChIKeyWMINDJQMYZJQKM-PXARDIRTSA-N
MW340.56 g/mol
LogP4.01
Rot. Bonds7

About methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate

methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate (PubChem CID 10545140) has the molecular formula C17H28O3SSi and a molecular weight of 340.56 g/mol. Its IUPAC name is methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate
PubChem CID10545140
Molecular FormulaC17H28O3SSi
Molecular Weight340.56 g/mol
Exact Mass340.15
IUPAC Namemethyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate
SMILESCOC(=O)[C@@H](C)C[C@H](C[Si](C)(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O3SSi/c1-13-7-9-15(10-8-13)21(19)16(12-22(4,5)6)11-14(2)17(18)20-3/h7-10,14,16H,11-12H2,1-6H3/t14-,16+,21-/m0/s1
InChIKeyWMINDJQMYZJQKM-PXARDIRTSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate with MolForge

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Related Compounds

methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate
CID 10743760
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate
CID 10529595
[(4R)-4-(benzenesulfinyl)-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid
CID 67417487
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate
CID 102463367
trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate
CID 101023111
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133
methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 102480358
propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate
CID 10982981
(2R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-trimethylsilyloctan-3-ol
CID 10569182

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate?
The IUPAC name of methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate (CID 10545140) is methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate.
What is the SMILES notation for methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate?
The canonical SMILES for methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate is COC(=O)[C@@H](C)C[C@H](C[Si](C)(C)C)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate?
The InChIKey is WMINDJQMYZJQKM-PXARDIRTSA-N. The full InChI is InChI=1S/C17H28O3SSi/c1-13-7-9-15(10-8-13)21(19)16(12-22(4,5)6)11-14(2)17(18)20-3/h7-10,14,16H,11-12H2,1-6H3/t14-,16+,21-/m0/s1.
What are the key properties of methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate?
methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate has a molecular weight of 340.56 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate is sourced from PubChem (CID 10545140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).