ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate

C18H30O3SSi — CID 10473349

IUPACethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)s1
InChIInChI=1S/C18H30O3SSi/c1-8-20-17(19)16-12-11-15(22-16)10-9-14(2)13-21-23(6,7)18(3,4)5/h9-12,14H,8,13H2,1-7H3/b10-9+/t14-/m1/s1
InChIKeyWTXWXDOQBBCFIQ-ATWMFIQVSA-N
MW354.59 g/mol
LogP5.60
Rot. Bonds7

About ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate

ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate (PubChem CID 10473349) has the molecular formula C18H30O3SSi and a molecular weight of 354.59 g/mol. Its IUPAC name is ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate
PubChem CID10473349
Molecular FormulaC18H30O3SSi
Molecular Weight354.59 g/mol
Exact Mass354.17
IUPAC Nameethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)s1
InChIInChI=1S/C18H30O3SSi/c1-8-20-17(19)16-12-11-15(22-16)10-9-14(2)13-21-23(6,7)18(3,4)5/h9-12,14H,8,13H2,1-7H3/b10-9+/t14-/m1/s1
InChIKeyWTXWXDOQBBCFIQ-ATWMFIQVSA-N
XLogP5.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.59
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate
CID 24755951
ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate
CID 169455406
ethyl 5-[3-(methylamino)prop-1-enyl]thiophene-2-carboxylate
CID 169473830
ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
CID 170796387
tert-butyl-[(E)-4-iodo-2-methylbut-3-enoxy]-dimethylsilane
CID 101405389
ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate
CID 14696267
ethyl (E,4R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylhept-2-enoate
CID 102482234
tert-butyl-dimethyl-[(E)-2-methylpent-3-enoxy]silane
CID 121002381
ethyl (2R,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 11278132
ethane;ethyl 5-(1-hydroxyethyl)thiophene-2-carboxylate
CID 143276206
ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
CID 146010362
ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate
CID 146010380

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate (CID 10473349) is ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(/C=C/[C@@H](C)CO[Si](C)(C)C(C)(C)C)s1.
What is the InChIKey of ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate?
The InChIKey is WTXWXDOQBBCFIQ-ATWMFIQVSA-N. The full InChI is InChI=1S/C18H30O3SSi/c1-8-20-17(19)16-12-11-15(22-16)10-9-14(2)13-21-23(6,7)18(3,4)5/h9-12,14H,8,13H2,1-7H3/b10-9+/t14-/m1/s1.
What are the key properties of ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate?
ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate has a molecular weight of 354.59 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate is sourced from PubChem (CID 10473349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).