diethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate

C17H26O6Si — CID 102119460

IUPACdiethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC2=C([Si](C)(C)C)C(=O)OC2C1
InChIInChI=1S/C17H26O6Si/c1-6-21-15(19)17(16(20)22-7-2)9-8-11-12(10-17)23-14(18)13(11)24(3,4)5/h12H,6-10H2,1-5H3
InChIKeyOOJWBJVHJCLYKV-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.38
Rot. Bonds5

About diethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate

diethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate (PubChem CID 102119460) has the molecular formula C17H26O6Si and a molecular weight of 354.48 g/mol. Its IUPAC name is diethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate
PubChem CID102119460
Molecular FormulaC17H26O6Si
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Namediethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC2=C([Si](C)(C)C)C(=O)OC2C1
InChIInChI=1S/C17H26O6Si/c1-6-21-15(19)17(16(20)22-7-2)9-8-11-12(10-17)23-14(18)13(11)24(3,4)5/h12H,6-10H2,1-5H3
InChIKeyOOJWBJVHJCLYKV-UHFFFAOYSA-N
XLogP2.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate
CID 11038929

Frequently Asked Questions

What is the IUPAC name of diethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate?
The IUPAC name of diethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate (CID 102119460) is diethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate.
What is the SMILES notation for diethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate?
The canonical SMILES for diethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC2=C([Si](C)(C)C)C(=O)OC2C1.
What is the InChIKey of diethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate?
The InChIKey is OOJWBJVHJCLYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6Si/c1-6-21-15(19)17(16(20)22-7-2)9-8-11-12(10-17)23-14(18)13(11)24(3,4)5/h12H,6-10H2,1-5H3.
What are the key properties of diethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate?
diethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate has a molecular weight of 354.48 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate is sourced from PubChem (CID 102119460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).