3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one

C17H28O2Si — CID 102020096

IUPAC3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one
SMILESC/C=C(/O[Si](C)(C)C)C1CC2C(C)=CC1C(=O)C2(C)C
InChIInChI=1S/C17H28O2Si/c1-8-15(19-20(5,6)7)12-10-14-11(2)9-13(12)16(18)17(14,3)4/h8-9,12-14H,10H2,1-7H3/b15-8+
InChIKeyNYSGMCZRGAJPJB-OVCLIPMQSA-N
MW292.50 g/mol
LogP4.55
Rot. Bonds3

About 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one

3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one (PubChem CID 102020096) has the molecular formula C17H28O2Si and a molecular weight of 292.50 g/mol. Its IUPAC name is 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one
PubChem CID102020096
Molecular FormulaC17H28O2Si
Molecular Weight292.50 g/mol
Exact Mass292.19
IUPAC Name3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one
SMILESC/C=C(/O[Si](C)(C)C)C1CC2C(C)=CC1C(=O)C2(C)C
InChIInChI=1S/C17H28O2Si/c1-8-15(19-20(5,6)7)12-10-14-11(2)9-13(12)16(18)17(14,3)4/h8-9,12-14H,10H2,1-7H3/b15-8+
InChIKeyNYSGMCZRGAJPJB-OVCLIPMQSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

Isopimaric acid TMS ester
CID 553629
(4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59214813
(1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 10903711
(4aR,4bS,8aR,10aR)-10a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8-trimethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one
CID 11223795
(1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one
CID 11281434
(3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 44632082
11-[[Tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
CID 78148806
methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 134866504
1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one
CID 134889205
(3S,4aR,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-7,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 134889297
1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
CID 134889460
1-[(1R,2R,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one
CID 134979842

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one (CID 102020096) is 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one is C/C=C(/O[Si](C)(C)C)C1CC2C(C)=CC1C(=O)C2(C)C.
What is the InChIKey of 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is NYSGMCZRGAJPJB-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H28O2Si/c1-8-15(19-20(5,6)7)12-10-14-11(2)9-13(12)16(18)17(14,3)4/h8-9,12-14H,10H2,1-7H3/b15-8+.
What are the key properties of 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one?
3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 292.50 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 102020096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).