ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate

C21H34O6SSi — CID 11744092

IUPACethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate
SMILESCCOC(=O)C(=O)C(C[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H34O6SSi/c1-9-26-20(23)19(22)18(14-16(3)27-29(7,8)21(4,5)6)28(24,25)17-12-10-15(2)11-13-17/h10-13,16,18H,9,14H2,1-8H3/t16-,18?/m0/s1
InChIKeyJFBOZISWSGRNDL-ATNAJCNCSA-N
MW442.65 g/mol
LogP4.07
Rot. Bonds9

About ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate

ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate (PubChem CID 11744092) has the molecular formula C21H34O6SSi and a molecular weight of 442.65 g/mol. Its IUPAC name is ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate.

Molecular Properties

Compound Nameethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate
PubChem CID11744092
Molecular FormulaC21H34O6SSi
Molecular Weight442.65 g/mol
Exact Mass442.18
IUPAC Nameethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate
SMILESCCOC(=O)C(=O)C(C[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H34O6SSi/c1-9-26-20(23)19(22)18(14-16(3)27-29(7,8)21(4,5)6)28(24,25)17-12-10-15(2)11-13-17/h10-13,16,18H,9,14H2,1-8H3/t16-,18?/m0/s1
InChIKeyJFBOZISWSGRNDL-ATNAJCNCSA-N
XLogP4.07
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
CID 10001750
methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfinylhexanoate
CID 21671022
methyl 2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate
CID 10940047
2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]ethyl acetate
CID 22791745
methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate
CID 88650148
ethyl (5S)-5-hydroxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate
CID 10314431
(8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one
CID 10365166
[(3S)-5-methyl-1-(4-methylphenyl)sulfonyl-2-oxohexan-3-yl] acetate
CID 10914377
methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(S)-(4-methylphenyl)sulfinyl]cyclopent-2-en-1-yl]acetate
CID 11154066
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one
CID 11258044
diethyl (4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxyoctanedioate
CID 11466731
ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate
CID 11539205

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate?
The IUPAC name of ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate (CID 11744092) is ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate.
What is the SMILES notation for ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate?
The canonical SMILES for ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate is CCOC(=O)C(=O)C(C[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate?
The InChIKey is JFBOZISWSGRNDL-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H34O6SSi/c1-9-26-20(23)19(22)18(14-16(3)27-29(7,8)21(4,5)6)28(24,25)17-12-10-15(2)11-13-17/h10-13,16,18H,9,14H2,1-8H3/t16-,18?/m0/s1.
What are the key properties of ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate?
ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate has a molecular weight of 442.65 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate is sourced from PubChem (CID 11744092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).