ethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate

C19H30O6SSi — CID 101209160

IUPACethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate
SMILESCCOC(=O)C[13CH](C(=O)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O6SSi/c1-7-24-18(21)13-17(26(22,23)15-11-9-8-10-12-15)16(20)14-25-27(5,6)19(2,3)4/h8-12,17H,7,13-14H2,1-6H3/i17+1
InChIKeyHKWKGONENNCGAG-CAAGJAQSSA-N
MW415.59 g/mol
LogP3.37
Rot. Bonds9

About ethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate

ethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate (PubChem CID 101209160) has the molecular formula C19H30O6SSi and a molecular weight of 415.59 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate
PubChem CID101209160
Molecular FormulaC19H30O6SSi
Molecular Weight415.59 g/mol
Exact Mass415.16
IUPAC Nameethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate
SMILESCCOC(=O)C[13CH](C(=O)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O6SSi/c1-7-24-18(21)13-17(26(22,23)15-11-9-8-10-12-15)16(20)14-25-27(5,6)19(2,3)4/h8-12,17H,7,13-14H2,1-6H3/i17+1
InChIKeyHKWKGONENNCGAG-CAAGJAQSSA-N
XLogP3.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149
1-(Benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one
CID 11727958
methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
CID 102238800
methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 102238807
ethyl (2R,4R)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxetane-2-carboxylate
CID 134953576
[6-(Benzenesulfonyl)-5-oxohexyl] acetate
CID 142750033
1-(Benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxyhexan-2-one
CID 10760631
Ethyl 3-(benzenesulfonyl)-4-oxopentanoate
CID 10924084
ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyl-2-oxohexanoate
CID 11744092
Tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
CID 11761987
ethyl 3-(benzenesulfonyl)-5-hydroxy-4-oxo(313C)pentanoate
CID 101209161
methyl 2-(benzenesulfonyl)-3-[(7S)-2,2-dimethyl-6,7-dihydro-3H-oxasilepin-7-yl]propanoate
CID 101510239

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate (CID 101209160) is ethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate is CCOC(=O)C[13CH](C(=O)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate?
The InChIKey is HKWKGONENNCGAG-CAAGJAQSSA-N. The full InChI is InChI=1S/C19H30O6SSi/c1-7-24-18(21)13-17(26(22,23)15-11-9-8-10-12-15)16(20)14-25-27(5,6)19(2,3)4/h8-12,17H,7,13-14H2,1-6H3/i17+1.
What are the key properties of ethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate?
ethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate has a molecular weight of 415.59 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo(313C)pentanoate is sourced from PubChem (CID 101209160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).