ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate

C26H41ClO5S2Si — CID 10099360

About ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate

ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate (PubChem CID 10099360) has the molecular formula C26H41ClO5S2Si and a molecular weight of 561.28 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate
• PubChem CID: 10099360
• Molecular Formula: C26H41ClO5S2Si
• Molecular Weight: 561.28 g/mol
• Exact Mass: 560.19
• IUPAC Name: ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate
• SMILES: CCOC(=O)C1(C(OC(=O)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(Cl)cc2)SCCCS1
• InChI: InChI=1S/C26H41ClO5S2Si/c1-10-30-23(29)26(33-16-11-17-34-26)21(31-22(28)24(2,3)4)20(18-12-14-19(27)15-13-18)32-35(8,9)25(5,6)7/h12-15,20-21H,10-11,16-17H2,1-9H3/t20-,21?/m1/s1
• InChIKey: UAUMEYOCMMQXOA-VQCQRNETSA-N
• XLogP: 7.49
• TPSA: 61.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.28
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate?

The IUPAC name of ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate (CID 10099360) is ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate.

What is the SMILES notation for ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate?

The canonical SMILES for ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate is CCOC(=O)C1(C(OC(=O)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(Cl)cc2)SCCCS1.

What is the InChIKey of ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate?

The InChIKey is UAUMEYOCMMQXOA-VQCQRNETSA-N. The full InChI is InChI=1S/C26H41ClO5S2Si/c1-10-30-23(29)26(33-16-11-17-34-26)21(31-22(28)24(2,3)4)20(18-12-14-19(27)15-13-18)32-35(8,9)25(5,6)7/h12-15,20-21H,10-11,16-17H2,1-9H3/t20-,21?/m1/s1.

What are the key properties of ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate?

ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate has a molecular weight of 561.28 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 10099360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).