ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate

C18H30O3Si — CID 15364595

IUPACethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate
SMILESCCOC(=O)C1(C)CC2=C([Si](C)(C)C(C)(C)C)C(=O)CC2C1
InChIInChI=1S/C18H30O3Si/c1-8-21-16(20)18(5)10-12-9-14(19)15(13(12)11-18)22(6,7)17(2,3)4/h12H,8-11H2,1-7H3
InChIKeyQDJITWPAPCMBDP-UHFFFAOYSA-N
MW322.52 g/mol
LogP4.28
Rot. Bonds3

About ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate

ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate (PubChem CID 15364595) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate
PubChem CID15364595
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Nameethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate
SMILESCCOC(=O)C1(C)CC2=C([Si](C)(C)C(C)(C)C)C(=O)CC2C1
InChIInChI=1S/C18H30O3Si/c1-8-21-16(20)18(5)10-12-9-14(19)15(13(12)11-18)22(6,7)17(2,3)4/h12H,8-11H2,1-7H3
InChIKeyQDJITWPAPCMBDP-UHFFFAOYSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate with MolForge

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Related Compounds

Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
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 (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11471505
diethyl (3aR)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11808093
Ethyl 4-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,4,6-tetrahydropentalene-2-carboxylate
CID 15364594
ethyl 6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
CID 15364596
[4-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,4,6-tetrahydro-1H-pentalen-2-yl]methyl acetate
CID 15364597
diethyl (3aR)-5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037662
[6-[tert-butyl(dimethyl)silyl]-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl]methyl acetate
CID 134900313
diethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate
CID 134902844
Diethyl 5-oxo-6-trimethylsilyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 15317055

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate?
The IUPAC name of ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate (CID 15364595) is ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate.
What is the SMILES notation for ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate?
The canonical SMILES for ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate is CCOC(=O)C1(C)CC2=C([Si](C)(C)C(C)(C)C)C(=O)CC2C1.
What is the InChIKey of ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate?
The InChIKey is QDJITWPAPCMBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3Si/c1-8-21-16(20)18(5)10-12-9-14(19)15(13(12)11-18)22(6,7)17(2,3)4/h12H,8-11H2,1-7H3.
What are the key properties of ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate?
ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate has a molecular weight of 322.52 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate is sourced from PubChem (CID 15364595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).