ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate

C20H32O4SSi — CID 16721323

IUPACethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CS(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O4SSi/c1-8-23-19(21)14-11-17(24-26(6,7)20(3,4)5)15-25(22)18-12-9-16(2)10-13-18/h9-14,17H,8,15H2,1-7H3/b14-11+/t17-,25?/m1/s1
InChIKeyUGPOUFMQSZMQGY-OYANQXTMSA-N
MW396.63 g/mol
LogP4.61
Rot. Bonds8

About ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate

ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate (PubChem CID 16721323) has the molecular formula C20H32O4SSi and a molecular weight of 396.63 g/mol. Its IUPAC name is ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate
PubChem CID16721323
Molecular FormulaC20H32O4SSi
Molecular Weight396.63 g/mol
Exact Mass396.18
IUPAC Nameethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CS(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O4SSi/c1-8-23-19(21)14-11-17(24-26(6,7)20(3,4)5)15-25(22)18-12-9-16(2)10-13-18/h9-14,17H,8,15H2,1-7H3/b14-11+/t17-,25?/m1/s1
InChIKeyUGPOUFMQSZMQGY-OYANQXTMSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.63
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate
CID 12690916
3-[(4-Methylphenyl)sulfinyl]-2(5H)-furanone
CID 13610772
ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate
CID 14196359
Ethyl 2-(tosylmethyl)acrylate
CID 11011004
Butyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 21636809
ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate
CID 10645461
tert-butyl (E)-4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate
CID 11728327
methyl (E)-4-acetyloxy-3-(4-methylphenyl)sulfinylbut-2-enoate
CID 11748473
4-[(S)-(4-methylphenyl)sulfinyl]-2H-furan-5-one
CID 13610773
ethyl (E)-3-(4-methylphenyl)sulfinylprop-2-enoate
CID 13899764
ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
CID 71566919
Tert-butyl 4,4-diethoxy-2-(4-methylphenyl)sulfinylbut-2-enoate
CID 73075806

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate (CID 16721323) is ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate is CCOC(=O)/C=C/[C@H](CS(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate?
The InChIKey is UGPOUFMQSZMQGY-OYANQXTMSA-N. The full InChI is InChI=1S/C20H32O4SSi/c1-8-23-19(21)14-11-17(24-26(6,7)20(3,4)5)15-25(22)18-12-9-16(2)10-13-18/h9-14,17H,8,15H2,1-7H3/b14-11+/t17-,25?/m1/s1.
What are the key properties of ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate?
ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate has a molecular weight of 396.63 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfinylpent-2-enoate is sourced from PubChem (CID 16721323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).