ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate

C15H26O4Si — CID 134839748

IUPACethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C1=O
InChIInChI=1S/C15H26O4Si/c1-8-18-14(17)11-9-12(10(2)13(11)16)19-20(6,7)15(3,4)5/h9-10,12H,8H2,1-7H3/t10-,12+/m0/s1
InChIKeyMFXFUGUJRVKVMC-CMPLNLGQSA-N
MW298.46 g/mol
LogP3.09
Rot. Bonds4

About ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate

ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate (PubChem CID 134839748) has the molecular formula C15H26O4Si and a molecular weight of 298.46 g/mol. Its IUPAC name is ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
PubChem CID134839748
Molecular FormulaC15H26O4Si
Molecular Weight298.46 g/mol
Exact Mass298.16
IUPAC Nameethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C1=O
InChIInChI=1S/C15H26O4Si/c1-8-18-14(17)11-9-12(10(2)13(11)16)19-20(6,7)15(3,4)5/h9-10,12H,8H2,1-7H3/t10-,12+/m0/s1
InChIKeyMFXFUGUJRVKVMC-CMPLNLGQSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
CID 10754540
ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
CID 12003363
ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate
CID 134839718
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate
CID 135010559
[(1R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 173972651
diethyl (E)-2-acetyl-3-(2-methyl-1-trimethylsilyloxypropyl)hex-2-enedioate
CID 10045714
prop-2-enyl (1R,2R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate
CID 11142377
ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate
CID 12003280
diethyl 2-[(1S,5R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-5-prop-2-enoxycarbonylcyclopent-2-en-1-yl]propanedioate
CID 15258875
methyl (5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-3-oxocyclopentene-1-carboxylate
CID 53381235
methyl (3R,5S)-3-[bromomethyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclopentene-1-carboxylate
CID 53381236
Methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
CID 85256715

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate?
The IUPAC name of ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate (CID 134839748) is ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate is CCOC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C1=O.
What is the InChIKey of ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate?
The InChIKey is MFXFUGUJRVKVMC-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H26O4Si/c1-8-18-14(17)11-9-12(10(2)13(11)16)19-20(6,7)15(3,4)5/h9-10,12H,8H2,1-7H3/t10-,12+/m0/s1.
What are the key properties of ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate?
ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate has a molecular weight of 298.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 134839748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).