[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate

C17H28O3Si — CID 11141377

IUPAC[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate
SMILESC#CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](OC(C)=O)C1
InChIInChI=1S/C17H28O3Si/c1-9-14-10-15(19-13(3)18)11-16(12(14)2)20-21(7,8)17(4,5)6/h1,15-16H,10-11H2,2-8H3/t15-,16+/m1/s1
InChIKeyHABGSDWGKWJCMU-CVEARBPZSA-N
MW308.49 g/mol
LogP4.05
Rot. Bonds3

About [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate

[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate (PubChem CID 11141377) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate
PubChem CID11141377
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate
SMILESC#CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](OC(C)=O)C1
InChIInChI=1S/C17H28O3Si/c1-9-14-10-15(19-13(3)18)11-16(12(14)2)20-21(7,8)17(4,5)6/h1,15-16H,10-11H2,2-8H3/t15-,16+/m1/s1
InChIKeyHABGSDWGKWJCMU-CVEARBPZSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane
CID 13991703
butyl-[(1S,5R)-5-[butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane
CID 9821254
(3S,5R)-3,5-Bis[[dimethyl(1,1-dimethylethyl)silyl]oxy]-1-ethinyl-2-methyl-1-cyclohexene
CID 11740532
[1-[2-[6-[Tert-butyl(dimethyl)silyl]oxyhexa-1,3-diynyl]cyclohexen-1-yl]-3-trimethylsilylprop-2-ynyl] acetate
CID 89719118
tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane
CID 10068367
Butyl-[5-[butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane
CID 20736615
1-[2-[2-Tri(propan-2-yl)silylethynyl]cyclohexen-1-yl]hept-2-ynyl acetate
CID 25139237
[(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 46186337

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate (CID 11141377) is [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate is C#CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](OC(C)=O)C1.
What is the InChIKey of [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate?
The InChIKey is HABGSDWGKWJCMU-CVEARBPZSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-9-14-10-15(19-13(3)18)11-16(12(14)2)20-21(7,8)17(4,5)6/h1,15-16H,10-11H2,2-8H3/t15-,16+/m1/s1.
What are the key properties of [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate?
[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate has a molecular weight of 308.49 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 11141377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).