methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate

C18H32O4Si — CID 101131253

IUPACmethyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate
SMILESC/C=C/[C@@H](O[Si](C)(C)C)[C@H]1C(=O)CCC[C@@H]1C(C)(C)C(=O)OC
InChIInChI=1S/C18H32O4Si/c1-8-10-15(22-23(5,6)7)16-13(11-9-12-14(16)19)18(2,3)17(20)21-4/h8,10,13,15-16H,9,11-12H2,1-7H3/b10-8+/t13-,15+,16+/m0/s1
InChIKeyASMOAEFFOOVLMC-XXAGSFNLSA-N
MW340.54 g/mol
LogP3.97
Rot. Bonds6

About methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate

methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate (PubChem CID 101131253) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate
PubChem CID101131253
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Namemethyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate
SMILESC/C=C/[C@@H](O[Si](C)(C)C)[C@H]1C(=O)CCC[C@@H]1C(C)(C)C(=O)OC
InChIInChI=1S/C18H32O4Si/c1-8-10-15(22-23(5,6)7)16-13(11-9-12-14(16)19)18(2,3)17(20)21-4/h8,10,13,15-16H,9,11-12H2,1-7H3/b10-8+/t13-,15+,16+/m0/s1
InChIKeyASMOAEFFOOVLMC-XXAGSFNLSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate?
The IUPAC name of methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate (CID 101131253) is methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate is C/C=C/[C@@H](O[Si](C)(C)C)[C@H]1C(=O)CCC[C@@H]1C(C)(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate?
The InChIKey is ASMOAEFFOOVLMC-XXAGSFNLSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-8-10-15(22-23(5,6)7)16-13(11-9-12-14(16)19)18(2,3)17(20)21-4/h8,10,13,15-16H,9,11-12H2,1-7H3/b10-8+/t13-,15+,16+/m0/s1.
What are the key properties of methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate?
methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate has a molecular weight of 340.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate is sourced from PubChem (CID 101131253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).