methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate

C24H38O5S2Si — CID 11496980

About methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate

methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate (PubChem CID 11496980) has the molecular formula C24H38O5S2Si and a molecular weight of 498.78 g/mol. Its IUPAC name is methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate.

Molecular Properties

• Compound Name: methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate
• PubChem CID: 11496980
• Molecular Formula: C24H38O5S2Si
• Molecular Weight: 498.78 g/mol
• Exact Mass: 498.19
• IUPAC Name: methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate
• SMILES: CC[Si](CC)(CC)O[C@@H](COCc1ccccc1)CC1(CC(=O)CC(=O)OC)SCCS1
• InChI: InChI=1S/C24H38O5S2Si/c1-5-32(6-2,7-3)29-22(19-28-18-20-11-9-8-10-12-20)17-24(30-13-14-31-24)16-21(25)15-23(26)27-4/h8-12,22H,5-7,13-19H2,1-4H3/t22-/m1/s1
• InChIKey: IWHJPSGVOZQNKV-JOCHJYFZSA-N
• XLogP: 5.68
• TPSA: 61.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.78
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
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 methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate?

The IUPAC name of methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate (CID 11496980) is methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate.

What is the SMILES notation for methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate?

The canonical SMILES for methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate is CC[Si](CC)(CC)O[C@@H](COCc1ccccc1)CC1(CC(=O)CC(=O)OC)SCCS1.

What is the InChIKey of methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate?

The InChIKey is IWHJPSGVOZQNKV-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H38O5S2Si/c1-5-32(6-2,7-3)29-22(19-28-18-20-11-9-8-10-12-20)17-24(30-13-14-31-24)16-21(25)15-23(26)27-4/h8-12,22H,5-7,13-19H2,1-4H3/t22-/m1/s1.

What are the key properties of methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate?

methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate has a molecular weight of 498.78 g/mol, XLogP of 5.68, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-oxo-4-[2-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropyl]-1,3-dithiolan-2-yl]butanoate is sourced from PubChem (CID 11496980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).