diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C17H26O5Si — CID 15317055

IUPACdiethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C([Si](C)(C)C)C(=O)CC2C1
InChIInChI=1S/C17H26O5Si/c1-6-21-15(19)17(16(20)22-7-2)9-11-8-13(18)14(12(11)10-17)23(3,4)5/h11H,6-10H2,1-5H3
InChIKeyXFGHVPPBHOPCHP-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.66
Rot. Bonds5

About diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 15317055) has the molecular formula C17H26O5Si and a molecular weight of 338.48 g/mol. Its IUPAC name is diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID15317055
Molecular FormulaC17H26O5Si
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Namediethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C([Si](C)(C)C)C(=O)CC2C1
InChIInChI=1S/C17H26O5Si/c1-6-21-15(19)17(16(20)22-7-2)9-11-8-13(18)14(12(11)10-17)23(3,4)5/h11H,6-10H2,1-5H3
InChIKeyXFGHVPPBHOPCHP-UHFFFAOYSA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 15317055) is diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C([Si](C)(C)C)C(=O)CC2C1.
What is the InChIKey of diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is XFGHVPPBHOPCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5Si/c1-6-21-15(19)17(16(20)22-7-2)9-11-8-13(18)14(12(11)10-17)23(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 338.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 15317055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).