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

C31H36O5SSi — CID 44580727

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

2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid (PubChem CID 44580727) has the molecular formula C31H36O5SSi and a molecular weight of 548.78 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
• PubChem CID: 44580727
• Molecular Formula: C31H36O5SSi
• Molecular Weight: 548.78 g/mol
• Exact Mass: 548.21
• IUPAC Name: 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
• SMILES: CC(C)(C)[Si](OCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC(=O)O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H36O5SSi/c1-31(2,3)38(24-16-9-5-10-17-24,25-18-11-6-12-19-25)35-21-13-20-27-26(22-28(32)33)29(30(34)36-27)37-23-14-7-4-8-15-23/h4-12,14-19,26-27,29H,13,20-22H2,1-3H3,(H,32,33)/t26-,27-,29+/m1/s1
• InChIKey: DYQOWRWSKMIAEL-QQJNOOCOSA-N
• XLogP: 5.52
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.78
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid (CID 44580727) is 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid.

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

The canonical SMILES for 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid is CC(C)(C)[Si](OCCC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC(=O)O)(c1ccccc1)c1ccccc1.

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

The InChIKey is DYQOWRWSKMIAEL-QQJNOOCOSA-N. The full InChI is InChI=1S/C31H36O5SSi/c1-31(2,3)38(24-16-9-5-10-17-24,25-18-11-6-12-19-25)35-21-13-20-27-26(22-28(32)33)29(30(34)36-27)37-23-14-7-4-8-15-23/h4-12,14-19,26-27,29H,13,20-22H2,1-3H3,(H,32,33)/t26-,27-,29+/m1/s1.

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

2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid has a molecular weight of 548.78 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid is sourced from PubChem (CID 44580727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).