dimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate

C18H26O5Si — CID 53483588

IUPACdimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C2=C(\[Si](C)(C)C)C(=O)CC/C=C\C2C1
InChIInChI=1S/C18H26O5Si/c1-22-16(20)18(17(21)23-2)10-12-8-6-7-9-14(19)15(13(12)11-18)24(3,4)5/h6,8,12H,7,9-11H2,1-5H3/b8-6-,15-13+
InChIKeyDRVOWFWAHZUFJJ-MZIYWGQSSA-N
MW350.49 g/mol
LogP2.82
Rot. Bonds3

About dimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate

dimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate (PubChem CID 53483588) has the molecular formula C18H26O5Si and a molecular weight of 350.49 g/mol. Its IUPAC name is dimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
PubChem CID53483588
Molecular FormulaC18H26O5Si
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Namedimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C2=C(\[Si](C)(C)C)C(=O)CC/C=C\C2C1
InChIInChI=1S/C18H26O5Si/c1-22-16(20)18(17(21)23-2)10-12-8-6-7-9-14(19)15(13(12)11-18)24(3,4)5/h6,8,12H,7,9-11H2,1-5H3/b8-6-,15-13+
InChIKeyDRVOWFWAHZUFJJ-MZIYWGQSSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate (CID 53483588) is dimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C/C2=C(\[Si](C)(C)C)C(=O)CC/C=C\C2C1.
What is the InChIKey of dimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The InChIKey is DRVOWFWAHZUFJJ-MZIYWGQSSA-N. The full InChI is InChI=1S/C18H26O5Si/c1-22-16(20)18(17(21)23-2)10-12-8-6-7-9-14(19)15(13(12)11-18)24(3,4)5/h6,8,12H,7,9-11H2,1-5H3/b8-6-,15-13+.
What are the key properties of dimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
dimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate has a molecular weight of 350.49 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aE,8Z)-5-oxo-4-trimethylsilyl-3,6,7,9a-tetrahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate is sourced from PubChem (CID 53483588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).