methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate

C20H32O5SSi — CID 10431848

IUPACmethyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate
SMILESCC[Si](CC)(CC)O[C@H](C)[C@@](C)(/C=C/S(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C20H32O5SSi/c1-7-27(8-2,9-3)25-17(4)20(5,19(21)24-6)15-16-26(22,23)18-13-11-10-12-14-18/h10-17H,7-9H2,1-6H3/b16-15+/t17-,20-/m1/s1
InChIKeyFUQORSWAHGNMIZ-KVAHRTBWSA-N
MW412.62 g/mol
LogP4.56
Rot. Bonds10

About methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate

methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate (PubChem CID 10431848) has the molecular formula C20H32O5SSi and a molecular weight of 412.62 g/mol. Its IUPAC name is methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate
PubChem CID10431848
Molecular FormulaC20H32O5SSi
Molecular Weight412.62 g/mol
Exact Mass412.17
IUPAC Namemethyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate
SMILESCC[Si](CC)(CC)O[C@H](C)[C@@](C)(/C=C/S(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C20H32O5SSi/c1-7-27(8-2,9-3)25-17(4)20(5,19(21)24-6)15-16-26(22,23)18-13-11-10-12-14-18/h10-17H,7-9H2,1-6H3/b16-15+/t17-,20-/m1/s1
InChIKeyFUQORSWAHGNMIZ-KVAHRTBWSA-N
XLogP4.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate with MolForge

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Related Compounds

diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
(E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal
CID 10432506
methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149
Ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate
CID 15093064
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate
CID 101051233
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 (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate
CID 138971432
[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 11145683
[Dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate
CID 22979642
ethyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
CID 139795157
Diethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-methylpropanedioate
CID 9998982

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate?
The IUPAC name of methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate (CID 10431848) is methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate.
What is the SMILES notation for methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate?
The canonical SMILES for methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate is CC[Si](CC)(CC)O[C@H](C)[C@@](C)(/C=C/S(=O)(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate?
The InChIKey is FUQORSWAHGNMIZ-KVAHRTBWSA-N. The full InChI is InChI=1S/C20H32O5SSi/c1-7-27(8-2,9-3)25-17(4)20(5,19(21)24-6)15-16-26(22,23)18-13-11-10-12-14-18/h10-17H,7-9H2,1-6H3/b16-15+/t17-,20-/m1/s1.
What are the key properties of methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate?
methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate has a molecular weight of 412.62 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-4-(benzenesulfonyl)-2-methyl-2-[(1R)-1-triethylsilyloxyethyl]but-3-enoate is sourced from PubChem (CID 10431848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).