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

C19H30O6Si — CID 10937824

IUPACdimethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC(=O)C(CO[Si](C)(C)C(C)(C)C)C2C1
InChIInChI=1S/C19H30O6Si/c1-18(2,3)26(6,7)25-11-14-13-10-19(16(21)23-4,17(22)24-5)9-12(13)8-15(14)20/h8,13-14H,9-11H2,1-7H3
InChIKeyIRJKLZZVFXECGK-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.88
Rot. Bonds5

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

dimethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 10937824) has the molecular formula C19H30O6Si and a molecular weight of 382.53 g/mol. Its IUPAC name is dimethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID10937824
Molecular FormulaC19H30O6Si
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Namedimethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC(=O)C(CO[Si](C)(C)C(C)(C)C)C2C1
InChIInChI=1S/C19H30O6Si/c1-18(2,3)26(6,7)25-11-14-13-10-19(16(21)23-4,17(22)24-5)9-12(13)8-15(14)20/h8,13-14H,9-11H2,1-7H3
InChIKeyIRJKLZZVFXECGK-UHFFFAOYSA-N
XLogP2.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dimethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 10937824) is dimethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=CC(=O)C(CO[Si](C)(C)C(C)(C)C)C2C1.
What is the InChIKey of dimethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is IRJKLZZVFXECGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6Si/c1-18(2,3)26(6,7)25-11-14-13-10-19(16(21)23-4,17(22)24-5)9-12(13)8-15(14)20/h8,13-14H,9-11H2,1-7H3.
What are the key properties of dimethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
dimethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 382.53 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 10937824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).