diethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate

C18H28O4Si — CID 24808268

IUPACdiethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C([Si](C)(C)C)CC=CC2C1
InChIInChI=1S/C18H28O4Si/c1-6-21-16(19)18(17(20)22-7-2)11-13-9-8-10-15(14(13)12-18)23(3,4)5/h8-9,13H,6-7,10-12H2,1-5H3
InChIKeyJCAAFXYFHROFPN-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.64
Rot. Bonds5

About diethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate

diethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate (PubChem CID 24808268) has the molecular formula C18H28O4Si and a molecular weight of 336.50 g/mol. Its IUPAC name is diethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
PubChem CID24808268
Molecular FormulaC18H28O4Si
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Namediethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C([Si](C)(C)C)CC=CC2C1
InChIInChI=1S/C18H28O4Si/c1-6-21-16(19)18(17(20)22-7-2)11-13-9-8-10-15(14(13)12-18)23(3,4)5/h8-9,13H,6-7,10-12H2,1-5H3
InChIKeyJCAAFXYFHROFPN-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 10735625
diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
CID 10923888
Dimethyl 3-(cyclohexylidenemethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11044544
dimethyl (3aS,6R)-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 11064824
diethyl (4E)-3-(cyclohexylidenemethyl)-4-ethylidenecyclopentane-1,1-dicarboxylate
CID 11121201
diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 11288997
dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 11357202
dimethyl (3aS,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 11361835
dimethyl (3aS,7R)-8-methyl-7-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 11416432
diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate
CID 11780453
Dimethyl 7-methyl-5-propan-2-yl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 11818651
diethyl 3-[(E)-2-trimethylsilylethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 14931221

Frequently Asked Questions

What is the IUPAC name of diethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
The IUPAC name of diethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate (CID 24808268) is diethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
The canonical SMILES for diethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C([Si](C)(C)C)CC=CC2C1.
What is the InChIKey of diethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
The InChIKey is JCAAFXYFHROFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4Si/c1-6-21-16(19)18(17(20)22-7-2)11-13-9-8-10-15(14(13)12-18)23(3,4)5/h8-9,13H,6-7,10-12H2,1-5H3.
What are the key properties of diethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
diethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate has a molecular weight of 336.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-trimethylsilyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 24808268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).