methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate

C32H38O5SSi — CID 44580688

About methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate

methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (PubChem CID 44580688) has the molecular formula C32H38O5SSi and a molecular weight of 562.80 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
• PubChem CID: 44580688
• Molecular Formula: C32H38O5SSi
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.22
• IUPAC Name: methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
• SMILES: COC(=O)C[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C32H38O5SSi/c1-32(2,3)39(25-17-10-6-11-18-25,26-19-12-7-13-20-26)36-22-14-21-28-27(23-29(33)35-4)30(31(34)37-28)38-24-15-8-5-9-16-24/h5-13,15-20,27-28,30H,14,21-23H2,1-4H3/t27-,28-,30+/m1/s1
• InChIKey: FDECYZBAGHCNJT-QVKOCQLISA-N
• XLogP: 5.61
• TPSA: 61.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.80
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?

The IUPAC name of methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (CID 44580688) is methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.

What is the SMILES notation for methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?

The canonical SMILES for methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is COC(=O)C[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?

The InChIKey is FDECYZBAGHCNJT-QVKOCQLISA-N. The full InChI is InChI=1S/C32H38O5SSi/c1-32(2,3)39(25-17-10-6-11-18-25,26-19-12-7-13-20-26)36-22-14-21-28-27(23-29(33)35-4)30(31(34)37-28)38-24-15-8-5-9-16-24/h5-13,15-20,27-28,30H,14,21-23H2,1-4H3/t27-,28-,30+/m1/s1.

What are the key properties of methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?

methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate has a molecular weight of 562.80 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is sourced from PubChem (CID 44580688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).