methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate

C17H30O3Si2 — CID 102515897

IUPACmethyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(C#C[Si](C)(C)C)CCC(C)=C[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C17H30O3Si2/c1-14-9-10-17(16(18)19-2,11-12-21(3,4)5)15(13-14)20-22(6,7)8/h13,15H,9-10H2,1-8H3/t15-,17-/m0/s1
InChIKeyQPWPYYVZGLLVKR-RDJZCZTQSA-N
MW338.60 g/mol
LogP3.99
Rot. Bonds3

About methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate

methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate (PubChem CID 102515897) has the molecular formula C17H30O3Si2 and a molecular weight of 338.60 g/mol. Its IUPAC name is methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
PubChem CID102515897
Molecular FormulaC17H30O3Si2
Molecular Weight338.60 g/mol
Exact Mass338.17
IUPAC Namemethyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(C#C[Si](C)(C)C)CCC(C)=C[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C17H30O3Si2/c1-14-9-10-17(16(18)19-2,11-12-21(3,4)5)15(13-14)20-22(6,7)8/h13,15H,9-10H2,1-8H3/t15-,17-/m0/s1
InChIKeyQPWPYYVZGLLVKR-RDJZCZTQSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 53.99
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 102275140
methyl (1R,2S)-4-methyl-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 102515896
methyl (1R,2R)-4-methyl-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134979475
ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134980335
Ethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-methylidenecyclohex-3-ene-1-carboxylate
CID 10519043
ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate
CID 10554180
ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate
CID 10601002
methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate
CID 14608599
(1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carbaldehyde
CID 16127488
dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate
CID 46872535
ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate
CID 57326932
(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde
CID 66559462

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate (CID 102515897) is methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate is COC(=O)[C@]1(C#C[Si](C)(C)C)CCC(C)=C[C@@H]1O[Si](C)(C)C.
What is the InChIKey of methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is QPWPYYVZGLLVKR-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H30O3Si2/c1-14-9-10-17(16(18)19-2,11-12-21(3,4)5)15(13-14)20-22(6,7)8/h13,15H,9-10H2,1-8H3/t15-,17-/m0/s1.
What are the key properties of methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 338.60 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102515897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).