1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone

C16H28O2Si — CID 10779158

IUPAC1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
SMILESCC(=O)[C@H]1C[C@H]2C(C)=C[C@]1(O[Si](C)(C)C)CC2(C)C
InChIInChI=1S/C16H28O2Si/c1-11-9-16(18-19(5,6)7)10-15(3,4)13(11)8-14(16)12(2)17/h9,13-14H,8,10H2,1-7H3/t13-,14+,16-/m0/s1
InChIKeyAMGWPGMQKUGWPT-LZWOXQAQSA-N
MW280.48 g/mol
LogP4.18
Rot. Bonds3

About 1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone

1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone (PubChem CID 10779158) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
PubChem CID10779158
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
SMILESCC(=O)[C@H]1C[C@H]2C(C)=C[C@]1(O[Si](C)(C)C)CC2(C)C
InChIInChI=1S/C16H28O2Si/c1-11-9-16(18-19(5,6)7)10-15(3,4)13(11)8-14(16)12(2)17/h9,13-14H,8,10H2,1-7H3/t13-,14+,16-/m0/s1
InChIKeyAMGWPGMQKUGWPT-LZWOXQAQSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The IUPAC name of 1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone (CID 10779158) is 1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The canonical SMILES for 1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone is CC(=O)[C@H]1C[C@H]2C(C)=C[C@]1(O[Si](C)(C)C)CC2(C)C.
What is the InChIKey of 1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The InChIKey is AMGWPGMQKUGWPT-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-11-9-16(18-19(5,6)7)10-15(3,4)13(11)8-14(16)12(2)17/h9,13-14H,8,10H2,1-7H3/t13-,14+,16-/m0/s1.
What are the key properties of 1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone has a molecular weight of 280.48 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone is sourced from PubChem (CID 10779158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).