ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate

C24H40O5S2Si — CID 11123955

About ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate

ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate (PubChem CID 11123955) has the molecular formula C24H40O5S2Si and a molecular weight of 500.80 g/mol. Its IUPAC name is ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate
• PubChem CID: 11123955
• Molecular Formula: C24H40O5S2Si
• Molecular Weight: 500.80 g/mol
• Exact Mass: 500.21
• IUPAC Name: ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate
• SMILES: CCOC(=O)C1([C@H](O)C[C@H](CCOCc2ccccc2)O[Si](C)(C)C(C)(C)C)SCCS1
• InChI: InChI=1S/C24H40O5S2Si/c1-7-28-22(26)24(30-15-16-31-24)21(25)17-20(29-32(5,6)23(2,3)4)13-14-27-18-19-11-9-8-10-12-19/h8-12,20-21,25H,7,13-18H2,1-6H3/t20-,21+/m0/s1
• InChIKey: OPDBTBSUKCMOPA-LEWJYISDSA-N
• XLogP: 5.47
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.80
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate?

The IUPAC name of ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate (CID 11123955) is ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate.

What is the SMILES notation for ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate?

The canonical SMILES for ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate is CCOC(=O)C1([C@H](O)C[C@H](CCOCc2ccccc2)O[Si](C)(C)C(C)(C)C)SCCS1.

What is the InChIKey of ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate?

The InChIKey is OPDBTBSUKCMOPA-LEWJYISDSA-N. The full InChI is InChI=1S/C24H40O5S2Si/c1-7-28-22(26)24(30-15-16-31-24)21(25)17-20(29-32(5,6)23(2,3)4)13-14-27-18-19-11-9-8-10-12-19/h8-12,20-21,25H,7,13-18H2,1-6H3/t20-,21+/m0/s1.

What are the key properties of ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate?

ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate has a molecular weight of 500.80 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 11123955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).