ethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate

C17H28O3Si — CID 11381291

IUPACethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCCCCC1=C[C@@]2(C)[C@H](C(=O)OCC)[C@@]2([Si](C)(C)C)C1=O
InChIInChI=1S/C17H28O3Si/c1-7-9-10-12-11-16(3)13(15(19)20-8-2)17(16,14(12)18)21(4,5)6/h11,13H,7-10H2,1-6H3/t13-,16-,17+/m0/s1
InChIKeyZKGWMPZXUKPPGU-RRQGHBQHSA-N
MW308.49 g/mol
LogP3.96
Rot. Bonds6

About ethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate

ethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate (PubChem CID 11381291) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is ethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate
PubChem CID11381291
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Nameethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCCCCC1=C[C@@]2(C)[C@H](C(=O)OCC)[C@@]2([Si](C)(C)C)C1=O
InChIInChI=1S/C17H28O3Si/c1-7-9-10-12-11-16(3)13(15(19)20-8-2)17(16,14(12)18)21(4,5)6/h11,13H,7-10H2,1-6H3/t13-,16-,17+/m0/s1
InChIKeyZKGWMPZXUKPPGU-RRQGHBQHSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate?
The IUPAC name of ethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate (CID 11381291) is ethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate.
What is the SMILES notation for ethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate?
The canonical SMILES for ethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate is CCCCC1=C[C@@]2(C)[C@H](C(=O)OCC)[C@@]2([Si](C)(C)C)C1=O.
What is the InChIKey of ethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate?
The InChIKey is ZKGWMPZXUKPPGU-RRQGHBQHSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-7-9-10-12-11-16(3)13(15(19)20-8-2)17(16,14(12)18)21(4,5)6/h11,13H,7-10H2,1-6H3/t13-,16-,17+/m0/s1.
What are the key properties of ethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate?
ethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate has a molecular weight of 308.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate is sourced from PubChem (CID 11381291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).