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

C18H32O3Si2 — CID 134980335

IUPACethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(C#C[Si](C)(C)C)CCC(C)=C[C@H]1O[Si](C)(C)C
InChIInChI=1S/C18H32O3Si2/c1-9-20-17(19)18(12-13-22(3,4)5)11-10-15(2)14-16(18)21-23(6,7)8/h14,16H,9-11H2,1-8H3/t16-,18+/m1/s1
InChIKeyXRSUSVHLSXUMNQ-AEFFLSMTSA-N
MW352.62 g/mol
LogP4.38
Rot. Bonds4

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

ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate (PubChem CID 134980335) has the molecular formula C18H32O3Si2 and a molecular weight of 352.62 g/mol. Its IUPAC name is ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
PubChem CID134980335
Molecular FormulaC18H32O3Si2
Molecular Weight352.62 g/mol
Exact Mass352.19
IUPAC Nameethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(C#C[Si](C)(C)C)CCC(C)=C[C@H]1O[Si](C)(C)C
InChIInChI=1S/C18H32O3Si2/c1-9-20-17(19)18(12-13-22(3,4)5)11-10-15(2)14-16(18)21-23(6,7)8/h14,16H,9-11H2,1-8H3/t16-,18+/m1/s1
InChIKeyXRSUSVHLSXUMNQ-AEFFLSMTSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.62
LogP ≤ 54.38
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 2-[tert-butyl(dimethyl)silyl]oxy-1-pent-4-ynylcyclohex-2-ene-1-carboxylate
CID 101788828
ethyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 102275140
methyl (1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 58682011
methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 91416422
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
(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
methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate
CID 101050726

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate (CID 134980335) is ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate is CCOC(=O)[C@]1(C#C[Si](C)(C)C)CCC(C)=C[C@H]1O[Si](C)(C)C.
What is the InChIKey of ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is XRSUSVHLSXUMNQ-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H32O3Si2/c1-9-20-17(19)18(12-13-22(3,4)5)11-10-15(2)14-16(18)21-23(6,7)8/h14,16H,9-11H2,1-8H3/t16-,18+/m1/s1.
What are the key properties of ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 352.62 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134980335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).