ethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate

C16H24O4Si — CID 162411364

IUPACethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C(=O)O[C@@H]3CCC(=C[C@@H]1[Si](C)(C)C)[C@H]23
InChIInChI=1S/C16H24O4Si/c1-5-19-15(17)13-11(21(2,3)4)8-9-6-7-10-12(9)14(13)16(18)20-10/h8,10-14H,5-7H2,1-4H3/t10-,11+,12+,13+,14-/m1/s1
InChIKeyLZLFIIMONJIWJK-IKOXMDCHSA-N
MW308.45 g/mol
LogP2.77
Rot. Bonds3

About ethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate

ethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate (PubChem CID 162411364) has the molecular formula C16H24O4Si and a molecular weight of 308.45 g/mol. Its IUPAC name is ethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate
PubChem CID162411364
Molecular FormulaC16H24O4Si
Molecular Weight308.45 g/mol
Exact Mass308.14
IUPAC Nameethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C(=O)O[C@@H]3CCC(=C[C@@H]1[Si](C)(C)C)[C@H]23
InChIInChI=1S/C16H24O4Si/c1-5-19-15(17)13-11(21(2,3)4)8-9-6-7-10-12(9)14(13)16(18)20-10/h8,10-14H,5-7H2,1-4H3/t10-,11+,12+,13+,14-/m1/s1
InChIKeyLZLFIIMONJIWJK-IKOXMDCHSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.77
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,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate?
The IUPAC name of ethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate (CID 162411364) is ethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate.
What is the SMILES notation for ethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate?
The canonical SMILES for ethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate is CCOC(=O)[C@@H]1[C@@H]2C(=O)O[C@@H]3CCC(=C[C@@H]1[Si](C)(C)C)[C@H]23.
What is the InChIKey of ethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate?
The InChIKey is LZLFIIMONJIWJK-IKOXMDCHSA-N. The full InChI is InChI=1S/C16H24O4Si/c1-5-19-15(17)13-11(21(2,3)4)8-9-6-7-10-12(9)14(13)16(18)20-10/h8,10-14H,5-7H2,1-4H3/t10-,11+,12+,13+,14-/m1/s1.
What are the key properties of ethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate?
ethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate has a molecular weight of 308.45 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,9S,10S,11S)-2-oxo-9-trimethylsilyl-3-oxatricyclo[5.3.1.04,11]undec-7-ene-10-carboxylate is sourced from PubChem (CID 162411364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).