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

C21H33ClO4S2Si — CID 10027994

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

ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-hydroxyethyl]-1,3-dithiane-2-carboxylate (PubChem CID 10027994) has the molecular formula C21H33ClO4S2Si and a molecular weight of 477.16 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-hydroxyethyl]-1,3-dithiane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-hydroxyethyl]-1,3-dithiane-2-carboxylate
• PubChem CID: 10027994
• Molecular Formula: C21H33ClO4S2Si
• Molecular Weight: 477.16 g/mol
• Exact Mass: 476.13
• IUPAC Name: ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-hydroxyethyl]-1,3-dithiane-2-carboxylate
• SMILES: CCOC(=O)C1(C(O)[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(Cl)cc2)SCCCS1
• InChI: InChI=1S/C21H33ClO4S2Si/c1-7-25-19(24)21(27-13-8-14-28-21)18(23)17(15-9-11-16(22)12-10-15)26-29(5,6)20(2,3)4/h9-12,17-18,23H,7-8,13-14H2,1-6H3/t17-,18?/m1/s1
• InChIKey: MQNDUHRDFOVCIY-QNSVNVJESA-N
• XLogP: 5.89
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.16
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-hydroxyethyl]-1,3-dithiane-2-carboxylate?

The IUPAC name of ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-hydroxyethyl]-1,3-dithiane-2-carboxylate (CID 10027994) is ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-hydroxyethyl]-1,3-dithiane-2-carboxylate.

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

The canonical SMILES for ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-hydroxyethyl]-1,3-dithiane-2-carboxylate is CCOC(=O)C1(C(O)[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-hydroxyethyl]-1,3-dithiane-2-carboxylate?

The InChIKey is MQNDUHRDFOVCIY-QNSVNVJESA-N. The full InChI is InChI=1S/C21H33ClO4S2Si/c1-7-25-19(24)21(27-13-8-14-28-21)18(23)17(15-9-11-16(22)12-10-15)26-29(5,6)20(2,3)4/h9-12,17-18,23H,7-8,13-14H2,1-6H3/t17-,18?/m1/s1.

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

ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-hydroxyethyl]-1,3-dithiane-2-carboxylate has a molecular weight of 477.16 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-hydroxyethyl]-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 10027994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).