1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone

C15H26O2Si — CID 134889460

IUPAC1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
SMILESCC(=O)[C@H]1C[C@@H]2CC[C@@]1(C)C(C)=C2O[Si](C)(C)C
InChIInChI=1S/C15H26O2Si/c1-10-14(17-18(4,5)6)12-7-8-15(10,3)13(9-12)11(2)16/h12-13H,7-9H2,1-6H3/t12-,13+,15-/m0/s1
InChIKeyCBDFYTYKZNKTLR-GUTXKFCHSA-N
MW266.46 g/mol
LogP4.14
Rot. Bonds3

About 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone

1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone (PubChem CID 134889460) has the molecular formula C15H26O2Si and a molecular weight of 266.46 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
PubChem CID134889460
Molecular FormulaC15H26O2Si
Molecular Weight266.46 g/mol
Exact Mass266.17
IUPAC Name1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
SMILESCC(=O)[C@H]1C[C@@H]2CC[C@@]1(C)C(C)=C2O[Si](C)(C)C
InChIInChI=1S/C15H26O2Si/c1-10-14(17-18(4,5)6)12-7-8-15(10,3)13(9-12)11(2)16/h12-13H,7-9H2,1-6H3/t12-,13+,15-/m0/s1
InChIKeyCBDFYTYKZNKTLR-GUTXKFCHSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The IUPAC name of 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone (CID 134889460) is 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The canonical SMILES for 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone is CC(=O)[C@H]1C[C@@H]2CC[C@@]1(C)C(C)=C2O[Si](C)(C)C.
What is the InChIKey of 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The InChIKey is CBDFYTYKZNKTLR-GUTXKFCHSA-N. The full InChI is InChI=1S/C15H26O2Si/c1-10-14(17-18(4,5)6)12-7-8-15(10,3)13(9-12)11(2)16/h12-13H,7-9H2,1-6H3/t12-,13+,15-/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone has a molecular weight of 266.46 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone is sourced from PubChem (CID 134889460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).