methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate

C29H36O4SSi — CID 11103203

IUPACmethyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate
SMILESCOC(=O)C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)CS(=O)c1ccccc1
InChIInChI=1S/C29H36O4SSi/c1-23(22-34(31)24-15-9-6-10-16-24)27(21-28(30)32-5)33-35(29(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27H,21-22H2,1-5H3/t23-,27+,34?/m1/s1
InChIKeyKZBDDFGAEXAZER-BCDCPGLGSA-N
MW508.76 g/mol
LogP4.94
Rot. Bonds10

About methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate

methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate (PubChem CID 11103203) has the molecular formula C29H36O4SSi and a molecular weight of 508.76 g/mol. Its IUPAC name is methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate
PubChem CID11103203
Molecular FormulaC29H36O4SSi
Molecular Weight508.76 g/mol
Exact Mass508.21
IUPAC Namemethyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate
SMILESCOC(=O)C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)CS(=O)c1ccccc1
InChIInChI=1S/C29H36O4SSi/c1-23(22-34(31)24-15-9-6-10-16-24)27(21-28(30)32-5)33-35(29(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27H,21-22H2,1-5H3/t23-,27+,34?/m1/s1
InChIKeyKZBDDFGAEXAZER-BCDCPGLGSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.76
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10482626
(3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580775
ethyl (E)-6-(benzenesulfonyl)-4-[[dimethyl(phenyl)silyl]methyl]hex-5-enoate
CID 53304615
[1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 134937816
(3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 10481389
(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one
CID 11016780
[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 11145683
ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
CID 139795157
ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
CID 139795159
2-[3-(2,2-Dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate;triphenylsulfanium
CID 160377702
methyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate
CID 10885983
(3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanal
CID 10906935

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate?
The IUPAC name of methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate (CID 11103203) is methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate.
What is the SMILES notation for methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate?
The canonical SMILES for methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate is COC(=O)C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)CS(=O)c1ccccc1.
What is the InChIKey of methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate?
The InChIKey is KZBDDFGAEXAZER-BCDCPGLGSA-N. The full InChI is InChI=1S/C29H36O4SSi/c1-23(22-34(31)24-15-9-6-10-16-24)27(21-28(30)32-5)33-35(29(2,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27H,21-22H2,1-5H3/t23-,27+,34?/m1/s1.
What are the key properties of methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate?
methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate has a molecular weight of 508.76 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate is sourced from PubChem (CID 11103203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).