ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate

C18H36O3Si — CID 66888031

IUPACethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)[C@@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H36O3Si/c1-9-20-16(19)18(5,6)14-11-10-12-15(13-14)21-22(7,8)17(2,3)4/h14-15H,9-13H2,1-8H3/t14-,15+/m1/s1
InChIKeyHZUCYRVQUPIRKO-CABCVRRESA-N
MW328.57 g/mol
LogP5.16
Rot. Bonds5

About ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate

ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate (PubChem CID 66888031) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate
PubChem CID66888031
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Nameethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)[C@@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H36O3Si/c1-9-20-16(19)18(5,6)14-11-10-12-15(13-14)21-22(7,8)17(2,3)4/h14-15H,9-13H2,1-8H3/t14-,15+/m1/s1
InChIKeyHZUCYRVQUPIRKO-CABCVRRESA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.57
LogP ≤ 55.16
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 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate (CID 66888031) is ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate is CCOC(=O)C(C)(C)[C@@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate?
The InChIKey is HZUCYRVQUPIRKO-CABCVRRESA-N. The full InChI is InChI=1S/C18H36O3Si/c1-9-20-16(19)18(5,6)14-11-10-12-15(13-14)21-22(7,8)17(2,3)4/h14-15H,9-13H2,1-8H3/t14-,15+/m1/s1.
What are the key properties of ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate?
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate has a molecular weight of 328.57 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate is sourced from PubChem (CID 66888031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).