ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate

C21H40O3Si — CID 46894947

About ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate

ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate (PubChem CID 46894947) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate
• PubChem CID: 46894947
• Molecular Formula: C21H40O3Si
• Molecular Weight: 368.63 g/mol
• Exact Mass: 368.27
• IUPAC Name: ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate
• SMILES: C=CC[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OCC
• InChI: InChI=1S/C21H40O3Si/c1-10-14-17-15-12-13-16-21(17,20(6,7)18(22)23-11-2)24-25(8,9)19(3,4)5/h10,17H,1,11-16H2,2-9H3/t17-,21+/m0/s1
• InChIKey: IIDZYHOKIOFQSU-LAUBAEHRSA-N
• XLogP: 6.10
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.63
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate?

The IUPAC name of ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate (CID 46894947) is ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate is C=CC[C@H]1CCCC[C@]1(O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OCC.

What is the InChIKey of ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate?

The InChIKey is IIDZYHOKIOFQSU-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-10-14-17-15-12-13-16-21(17,20(6,7)18(22)23-11-2)24-25(8,9)19(3,4)5/h10,17H,1,11-16H2,2-9H3/t17-,21+/m0/s1.

What are the key properties of ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate?

ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate has a molecular weight of 368.63 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate is sourced from PubChem (CID 46894947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).