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

C32H46O5S2Si — CID 10031535

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

ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-(4-phenylphenyl)ethyl]-1,3-dithiane-2-carboxylate (PubChem CID 10031535) has the molecular formula C32H46O5S2Si and a molecular weight of 602.94 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-(4-phenylphenyl)ethyl]-1,3-dithiane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-(4-phenylphenyl)ethyl]-1,3-dithiane-2-carboxylate
• PubChem CID: 10031535
• Molecular Formula: C32H46O5S2Si
• Molecular Weight: 602.94 g/mol
• Exact Mass: 602.26
• IUPAC Name: ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-(4-phenylphenyl)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(-c3ccccc3)cc2)SCCCS1
• InChI: InChI=1S/C32H46O5S2Si/c1-10-35-29(34)32(38-21-14-22-39-32)27(36-28(33)30(2,3)4)26(37-40(8,9)31(5,6)7)25-19-17-24(18-20-25)23-15-12-11-13-16-23/h11-13,15-20,26-27H,10,14,21-22H2,1-9H3/t26-,27?/m0/s1
• InChIKey: QOWCEKUFPRNDMD-QBHOUYDASA-N
• XLogP: 8.50
• TPSA: 61.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.94
LogP ≤ 5	8.50
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-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-(4-phenylphenyl)ethyl]-1,3-dithiane-2-carboxylate?

The IUPAC name of ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-(4-phenylphenyl)ethyl]-1,3-dithiane-2-carboxylate (CID 10031535) is ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-(4-phenylphenyl)ethyl]-1,3-dithiane-2-carboxylate.

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

The canonical SMILES for ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-(4-phenylphenyl)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(-c3ccccc3)cc2)SCCCS1.

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

The InChIKey is QOWCEKUFPRNDMD-QBHOUYDASA-N. The full InChI is InChI=1S/C32H46O5S2Si/c1-10-35-29(34)32(38-21-14-22-39-32)27(36-28(33)30(2,3)4)26(37-40(8,9)31(5,6)7)25-19-17-24(18-20-25)23-15-12-11-13-16-23/h11-13,15-20,26-27H,10,14,21-22H2,1-9H3/t26-,27?/m0/s1.

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

ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-(4-phenylphenyl)ethyl]-1,3-dithiane-2-carboxylate has a molecular weight of 602.94 g/mol, XLogP of 8.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-(4-phenylphenyl)ethyl]-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 10031535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).