dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C13H18O5Si — CID 71560346

IUPACdimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2([Si](C)(C)C)C=C[C@@H]1O2
InChIInChI=1S/C13H18O5Si/c1-16-11(14)9-8-6-7-13(18-8,19(3,4)5)10(9)12(15)17-2/h6-8H,1-5H3/t8-,13-/m0/s1
InChIKeyMLRPKYGYHDOHDL-SDBXPKJASA-N
MW282.37 g/mol
LogP1.21
Rot. Bonds3

About dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 71560346) has the molecular formula C13H18O5Si and a molecular weight of 282.37 g/mol. Its IUPAC name is dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID71560346
Molecular FormulaC13H18O5Si
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Namedimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2([Si](C)(C)C)C=C[C@@H]1O2
InChIInChI=1S/C13H18O5Si/c1-16-11(14)9-8-6-7-13(18-8,19(3,4)5)10(9)12(15)17-2/h6-8H,1-5H3/t8-,13-/m0/s1
InChIKeyMLRPKYGYHDOHDL-SDBXPKJASA-N
XLogP1.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 153400364
dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 98556602
dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 153400381
dimethyl 1-[(1S)-1-anilino-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835082
dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 146331272
dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate
CID 596148
dimethyl (1S,4R)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11681124
dimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 153400317
dimethyl 5,5-dimethyl-2-(4-methylphenyl)-2H-furan-3,4-dicarboxylate
CID 177414225
dimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 101478888
tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658181
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 71560346) is dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2([Si](C)(C)C)C=C[C@@H]1O2.
What is the InChIKey of dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is MLRPKYGYHDOHDL-SDBXPKJASA-N. The full InChI is InChI=1S/C13H18O5Si/c1-16-11(14)9-8-6-7-13(18-8,19(3,4)5)10(9)12(15)17-2/h6-8H,1-5H3/t8-,13-/m0/s1.
What are the key properties of dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 282.37 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 71560346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).