ethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate

C18H26O3Si — CID 44541134

IUPACethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)CCC[C@@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C18H26O3Si/c1-4-21-18(20)13-15-16(19)11-8-12-17(15)22(2,3)14-9-6-5-7-10-14/h5-7,9-10,15,17H,4,8,11-13H2,1-3H3/t15-,17-/m0/s1
InChIKeyGIFHUKVKUPCNKC-RDJZCZTQSA-N
MW318.49 g/mol
LogP3.29
Rot. Bonds5

About ethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate

ethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate (PubChem CID 44541134) has the molecular formula C18H26O3Si and a molecular weight of 318.49 g/mol. Its IUPAC name is ethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate
PubChem CID44541134
Molecular FormulaC18H26O3Si
Molecular Weight318.49 g/mol
Exact Mass318.17
IUPAC Nameethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)CCC[C@@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C18H26O3Si/c1-4-21-18(20)13-15-16(19)11-8-12-17(15)22(2,3)14-9-6-5-7-10-14/h5-7,9-10,15,17H,4,8,11-13H2,1-3H3/t15-,17-/m0/s1
InChIKeyGIFHUKVKUPCNKC-RDJZCZTQSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate (CID 44541134) is ethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate is CCOC(=O)C[C@H]1C(=O)CCC[C@@H]1[Si](C)(C)c1ccccc1.
What is the InChIKey of ethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate?
The InChIKey is GIFHUKVKUPCNKC-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H26O3Si/c1-4-21-18(20)13-15-16(19)11-8-12-17(15)22(2,3)14-9-6-5-7-10-14/h5-7,9-10,15,17H,4,8,11-13H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of ethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate?
ethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate has a molecular weight of 318.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S)-2-[dimethyl(phenyl)silyl]-6-oxocyclohexyl]acetate is sourced from PubChem (CID 44541134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).