ethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

C17H26O4Si — CID 162411205

IUPACethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3CCCC(=C[C@@H]1[Si](C)(C)C)[C@H]23
InChIInChI=1S/C17H26O4Si/c1-5-20-16(18)14-12(22(2,3)4)9-10-7-6-8-11-13(10)15(14)17(19)21-11/h9,11-15H,5-8H2,1-4H3/t11-,12+,13+,14-,15+/m1/s1
InChIKeyLJOHZFUAHFGLFT-FQKPHLNHSA-N
MW322.48 g/mol
LogP3.16
Rot. Bonds3

About ethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

ethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate (PubChem CID 162411205) has the molecular formula C17H26O4Si and a molecular weight of 322.48 g/mol. Its IUPAC name is ethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
PubChem CID162411205
Molecular FormulaC17H26O4Si
Molecular Weight322.48 g/mol
Exact Mass322.16
IUPAC Nameethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3CCCC(=C[C@@H]1[Si](C)(C)C)[C@H]23
InChIInChI=1S/C17H26O4Si/c1-5-20-16(18)14-12(22(2,3)4)9-10-7-6-8-11-13(10)15(14)17(19)21-11/h9,11-15H,5-8H2,1-4H3/t11-,12+,13+,14-,15+/m1/s1
InChIKeyLJOHZFUAHFGLFT-FQKPHLNHSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate?
The IUPAC name of ethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate (CID 162411205) is ethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate.
What is the SMILES notation for ethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate?
The canonical SMILES for ethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3CCCC(=C[C@@H]1[Si](C)(C)C)[C@H]23.
What is the InChIKey of ethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate?
The InChIKey is LJOHZFUAHFGLFT-FQKPHLNHSA-N. The full InChI is InChI=1S/C17H26O4Si/c1-5-20-16(18)14-12(22(2,3)4)9-10-7-6-8-11-13(10)15(14)17(19)21-11/h9,11-15H,5-8H2,1-4H3/t11-,12+,13+,14-,15+/m1/s1.
What are the key properties of ethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate?
ethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate has a molecular weight of 322.48 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,5R,6S,12S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate is sourced from PubChem (CID 162411205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).