dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C21H34O5Si — CID 11315407

IUPACdimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)CC2C1
InChIInChI=1S/C21H34O5Si/c1-12(2)27(13(3)4,14(5)6)18-16-11-21(19(23)25-7,20(24)26-8)10-15(16)9-17(18)22/h12-15H,9-11H2,1-8H3
InChIKeyKMOYTMNCZGNSGA-UHFFFAOYSA-N
MW394.58 g/mol
LogP4.22
Rot. Bonds6

About dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 11315407) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID11315407
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Namedimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)CC2C1
InChIInChI=1S/C21H34O5Si/c1-12(2)27(13(3)4,14(5)6)18-16-11-21(19(23)25-7,20(24)26-8)10-15(16)9-17(18)22/h12-15H,9-11H2,1-8H3
InChIKeyKMOYTMNCZGNSGA-UHFFFAOYSA-N
XLogP4.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.22
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'}

Analyze dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate with MolForge

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Launch Full Analysis

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
Diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate
CID 10407433
dimethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11075483
ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11142280
Diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 11223559
Dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11311298
diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11471505
Dimethyl 5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11746673
diethyl (3aR)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11808093
Dimethyl 5-oxo-6-trimethylgermyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 12013178
Dimethyl 6-iodo-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 12013179

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 11315407) is dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)CC2C1.
What is the InChIKey of dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is KMOYTMNCZGNSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5Si/c1-12(2)27(13(3)4,14(5)6)18-16-11-21(19(23)25-7,20(24)26-8)10-15(16)9-17(18)22/h12-15H,9-11H2,1-8H3.
What are the key properties of dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 394.58 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-oxo-6-tri(propan-2-yl)silyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 11315407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).