1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone

C17H30O3Si — CID 102000652

IUPAC1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
SMILESCO[C@H]1[C@@H](C(C)=O)[C@@]2(O[Si](C)(C)C)C=C(C)[C@@H]1C(C)(C)C2
InChIInChI=1S/C17H30O3Si/c1-11-9-17(20-21(6,7)8)10-16(3,4)13(11)15(19-5)14(17)12(2)18/h9,13-15H,10H2,1-8H3/t13-,14+,15+,17+/m0/s1
InChIKeyKKGGJJIMBSHPHD-KLZNWCGWSA-N
MW310.51 g/mol
LogP3.80
Rot. Bonds4

About 1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone

1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone (PubChem CID 102000652) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is 1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
PubChem CID102000652
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Name1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
SMILESCO[C@H]1[C@@H](C(C)=O)[C@@]2(O[Si](C)(C)C)C=C(C)[C@@H]1C(C)(C)C2
InChIInChI=1S/C17H30O3Si/c1-11-9-17(20-21(6,7)8)10-16(3,4)13(11)15(19-5)14(17)12(2)18/h9,13-15H,10H2,1-8H3/t13-,14+,15+,17+/m0/s1
InChIKeyKKGGJJIMBSHPHD-KLZNWCGWSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The IUPAC name of 1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone (CID 102000652) is 1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The canonical SMILES for 1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone is CO[C@H]1[C@@H](C(C)=O)[C@@]2(O[Si](C)(C)C)C=C(C)[C@@H]1C(C)(C)C2.
What is the InChIKey of 1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The InChIKey is KKGGJJIMBSHPHD-KLZNWCGWSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-11-9-17(20-21(6,7)8)10-16(3,4)13(11)15(19-5)14(17)12(2)18/h9,13-15H,10H2,1-8H3/t13-,14+,15+,17+/m0/s1.
What are the key properties of 1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone has a molecular weight of 310.51 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone is sourced from PubChem (CID 102000652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).