cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one

C21H38O2Si2 — CID 53381916

IUPACcis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one
SMILESC=CCC[C@@]1(C#C[Si](C)(C)C)C(=O)CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O2Si2/c1-10-11-15-21(16-17-24(5,6)7)18(22)13-12-14-19(21)23-25(8,9)20(2,3)4/h10,19H,1,11-15H2,2-9H3/t19-,21+/m0/s1
InChIKeyVGHGUVMCAJRQMD-PZJWPPBQSA-N
MW378.71 g/mol
LogP5.96
Rot. Bonds5

About cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one

cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one (PubChem CID 53381916) has the molecular formula C21H38O2Si2 and a molecular weight of 378.71 g/mol. Its IUPAC name is cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one
PubChem CID53381916
Molecular FormulaC21H38O2Si2
Molecular Weight378.71 g/mol
Exact Mass378.24
IUPAC Namecis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one
SMILESC=CCC[C@@]1(C#C[Si](C)(C)C)C(=O)CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O2Si2/c1-10-11-15-21(16-17-24(5,6)7)18(22)13-12-14-19(21)23-25(8,9)20(2,3)4/h10,19H,1,11-15H2,2-9H3/t19-,21+/m0/s1
InChIKeyVGHGUVMCAJRQMD-PZJWPPBQSA-N
XLogP5.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.71
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one?
The IUPAC name of cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one (CID 53381916) is cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one?
The canonical SMILES for cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one is C=CCC[C@@]1(C#C[Si](C)(C)C)C(=O)CCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one?
The InChIKey is VGHGUVMCAJRQMD-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H38O2Si2/c1-10-11-15-21(16-17-24(5,6)7)18(22)13-12-14-19(21)23-25(8,9)20(2,3)4/h10,19H,1,11-15H2,2-9H3/t19-,21+/m0/s1.
What are the key properties of cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one?
cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one has a molecular weight of 378.71 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)cyclohexan-1-one is sourced from PubChem (CID 53381916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).