ethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate

C16H32O3Si — CID 140843669

IUPACethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C
InChIInChI=1S/C16H32O3Si/c1-8-18-15(17)14-11-13(10-9-12(14)2)19-20(6,7)16(3,4)5/h12-14H,8-11H2,1-7H3/t12-,13+,14-/m0/s1
InChIKeyXURTUYOQCFXTMD-MJBXVCDLSA-N
MW300.51 g/mol
LogP4.38
Rot. Bonds4

About ethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate

ethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate (PubChem CID 140843669) has the molecular formula C16H32O3Si and a molecular weight of 300.51 g/mol. Its IUPAC name is ethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate
PubChem CID140843669
Molecular FormulaC16H32O3Si
Molecular Weight300.51 g/mol
Exact Mass300.21
IUPAC Nameethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C
InChIInChI=1S/C16H32O3Si/c1-8-18-15(17)14-11-13(10-9-12(14)2)19-20(6,7)16(3,4)5/h12-14H,8-11H2,1-7H3/t12-,13+,14-/m0/s1
InChIKeyXURTUYOQCFXTMD-MJBXVCDLSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate (CID 140843669) is ethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate is CCOC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C.
What is the InChIKey of ethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate?
The InChIKey is XURTUYOQCFXTMD-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H32O3Si/c1-8-18-15(17)14-11-13(10-9-12(14)2)19-20(6,7)16(3,4)5/h12-14H,8-11H2,1-7H3/t12-,13+,14-/m0/s1.
What are the key properties of ethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate?
ethyl (1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate has a molecular weight of 300.51 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,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 140843669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).