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

C17H30O3Si — CID 10852479

IUPAC1-[(1R,2S,3R,4R)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
SMILESCO[C@@H]1[C@H]2C(C)=C[C@](O[Si](C)(C)C)(CC2(C)C)[C@H]1C(C)=O
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+/m1/s1
InChIKeyKKGGJJIMBSHPHD-DLTWYDFYSA-N
MW310.51 g/mol
LogP3.80
Rot. Bonds4

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

1-[(1R,2S,3R,4R)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone (PubChem CID 10852479) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4R)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,3R,4R)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
PubChem CID10852479
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Name1-[(1R,2S,3R,4R)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
SMILESCO[C@@H]1[C@H]2C(C)=C[C@](O[Si](C)(C)C)(CC2(C)C)[C@H]1C(C)=O
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+/m1/s1
InChIKeyKKGGJJIMBSHPHD-DLTWYDFYSA-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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Related Compounds

1-[(1S,2R,3R,4S)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
CID 102000652
(3-acetyl-6,7,7-trimethyl-4-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate
CID 15218911
1-[1,4-dimethyl-3,6-bis(trimethylsilyloxy)-2,5-dioxabicyclo[4.2.0]oct-3-en-7-yl]ethanone
CID 134837995
methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 10822911
methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10704362
methyl 2-methyl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 12951415
5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol
CID 22922327
methyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate
CID 10267052
(1R,2R,3S,4R)-1-(iodomethyl)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
CID 139735162
methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate
CID 45086506
(1S)-4-(4-methoxyphenyl)-2,2,6,6-tetramethylcyclohex-3-ene-1-carboxylic acid
CID 125490306
[(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate
CID 134864656

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,4R)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The IUPAC name of 1-[(1R,2S,3R,4R)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone (CID 10852479) is 1-[(1R,2S,3R,4R)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,3R,4R)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The canonical SMILES for 1-[(1R,2S,3R,4R)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone is CO[C@@H]1[C@H]2C(C)=C[C@](O[Si](C)(C)C)(CC2(C)C)[C@H]1C(C)=O.
What is the InChIKey of 1-[(1R,2S,3R,4R)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The InChIKey is KKGGJJIMBSHPHD-DLTWYDFYSA-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+/m1/s1.
What are the key properties of 1-[(1R,2S,3R,4R)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
1-[(1R,2S,3R,4R)-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-[(1R,2S,3R,4R)-3-methoxy-5,8,8-trimethyl-1-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone is sourced from PubChem (CID 10852479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).