diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate

C20H32O5Si — CID 10407433

IUPACdiethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C1)C([Si](C)(C)C(C)(C)C)C(=O)C2
InChIInChI=1S/C20H32O5Si/c1-8-24-17(22)20(18(23)25-9-2)11-13-10-15(21)16(14(13)12-20)26(6,7)19(3,4)5/h16H,8-12H2,1-7H3
InChIKeyIPWLNDUCUASNON-UHFFFAOYSA-N
MW380.56 g/mol
LogP4.04
Rot. Bonds5

About diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate

diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 10407433) has the molecular formula C20H32O5Si and a molecular weight of 380.56 g/mol. Its IUPAC name is diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate
PubChem CID10407433
Molecular FormulaC20H32O5Si
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC Namediethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C1)C([Si](C)(C)C(C)(C)C)C(=O)C2
InChIInChI=1S/C20H32O5Si/c1-8-24-17(22)20(18(23)25-9-2)11-13-10-15(21)16(14(13)12-20)26(6,7)19(3,4)5/h16H,8-12H2,1-7H3
InChIKeyIPWLNDUCUASNON-UHFFFAOYSA-N
XLogP4.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.04
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl 6-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 9999842
ethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
CID 10403036
Diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 11223559
Ethyl 4-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,4,6-tetrahydropentalene-2-carboxylate
CID 15364594
[4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate
CID 15364597
Diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 15317055
Diethyl 2-tert-butyl-1,2,3-trimethyl-4,6-dihydrocyclopenta[c]silole-5,5-dicarboxylate
CID 10338826
Dimethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate
CID 10915170
methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate
CID 10917685
Diethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 11163502
Dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11315407
Dimethyl 6-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11727902

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate (CID 10407433) is diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(C1)C([Si](C)(C)C(C)(C)C)C(=O)C2.
What is the InChIKey of diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is IPWLNDUCUASNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5Si/c1-8-24-17(22)20(18(23)25-9-2)11-13-10-15(21)16(14(13)12-20)26(6,7)19(3,4)5/h16H,8-12H2,1-7H3.
What are the key properties of diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate?
diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 380.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 10407433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).