ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate

C28H44O5S2Si — CID 11192118

About ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate

ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate (PubChem CID 11192118) has the molecular formula C28H44O5S2Si and a molecular weight of 552.88 g/mol. Its IUPAC name is ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate.

Molecular Properties

• Compound Name: ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate
• PubChem CID: 11192118
• Molecular Formula: C28H44O5S2Si
• Molecular Weight: 552.88 g/mol
• Exact Mass: 552.24
• IUPAC Name: ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate
• SMILES: CCOC(=O)CC(=O)C[C@H](O)C[C@@H](CC1(/C=C/c2ccccc2)SCCCS1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H44O5S2Si/c1-7-32-26(31)20-24(30)18-23(29)19-25(33-36(5,6)27(2,3)4)21-28(34-16-11-17-35-28)15-14-22-12-9-8-10-13-22/h8-10,12-15,23,25,29H,7,11,16-21H2,1-6H3/b15-14+/t23-,25-/m0/s1
• InChIKey: FYIPYSPXYIELDU-QZMWHONUSA-N
• XLogP: 6.71
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.88
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate?

The IUPAC name of ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate (CID 11192118) is ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate.

What is the SMILES notation for ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate?

The canonical SMILES for ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate is CCOC(=O)CC(=O)C[C@H](O)C[C@@H](CC1(/C=C/c2ccccc2)SCCCS1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate?

The InChIKey is FYIPYSPXYIELDU-QZMWHONUSA-N. The full InChI is InChI=1S/C28H44O5S2Si/c1-7-32-26(31)20-24(30)18-23(29)19-25(33-36(5,6)27(2,3)4)21-28(34-16-11-17-35-28)15-14-22-12-9-8-10-13-22/h8-10,12-15,23,25,29H,7,11,16-21H2,1-6H3/b15-14+/t23-,25-/m0/s1.

What are the key properties of ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate?

ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate has a molecular weight of 552.88 g/mol, XLogP of 6.71, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate is sourced from PubChem (CID 11192118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).