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

C22H36O5Si — CID 11223559

IUPACdiethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1CC(CO[Si](C)(C)C(C)(C)C)=C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C22H36O5Si/c1-9-25-19(23)22(20(24)26-10-2)12-17-15(3)11-16(18(17)13-22)14-27-28(7,8)21(4,5)6/h17H,3,9-14H2,1-2,4-8H3
InChIKeyODVIQGGFDWJXPJ-UHFFFAOYSA-N
MW408.61 g/mol
LogP4.79
Rot. Bonds7

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

diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 11223559) has the molecular formula C22H36O5Si and a molecular weight of 408.61 g/mol. Its IUPAC name is diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
PubChem CID11223559
Molecular FormulaC22H36O5Si
Molecular Weight408.61 g/mol
Exact Mass408.23
IUPAC Namediethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1CC(CO[Si](C)(C)C(C)(C)C)=C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C22H36O5Si/c1-9-25-19(23)22(20(24)26-10-2)12-17-15(3)11-16(18(17)13-22)14-27-28(7,8)21(4,5)6/h17H,3,9-14H2,1-2,4-8H3
InChIKeyODVIQGGFDWJXPJ-UHFFFAOYSA-N
XLogP4.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.79
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
Diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate
CID 10407433
dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 10735625
Diethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 101259782
Diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 101259783
diethyl (1S,2R,6R,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate
CID 101350464
dimethyl (3aS,6R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 134900202
diethyl (1S,2R,6S,7Z,10Z)-5,5-di(propan-2-yl)-4-oxa-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene-13,13-dicarboxylate
CID 135055525
diethyl (3S,3aS)-3-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 135069717
diethyl (3S,3aR)-3-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 135069887
cis-diethyl (2S,5S)-2-methyl-5-(3-trimethylsilylprop-1-en-2-yl)cyclopentane-1,1-dicarboxylate
CID 164685473
Diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-(2-methylprop-2-enyl)propanedioate
CID 176435360

Frequently Asked Questions

What is the IUPAC name of diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate (CID 11223559) is diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate is C=C1CC(CO[Si](C)(C)C(C)(C)C)=C2CC(C(=O)OCC)(C(=O)OCC)CC12.
What is the InChIKey of diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is ODVIQGGFDWJXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5Si/c1-9-25-19(23)22(20(24)26-10-2)12-17-15(3)11-16(18(17)13-22)14-27-28(7,8)21(4,5)6/h17H,3,9-14H2,1-2,4-8H3.
What are the key properties of diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 408.61 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 11223559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).