tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane

C50H54O5SSi — CID 72736639

About tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane

tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane (PubChem CID 72736639) has the molecular formula C50H54O5SSi and a molecular weight of 795.13 g/mol. Its IUPAC name is tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane
• PubChem CID: 72736639
• Molecular Formula: C50H54O5SSi
• Molecular Weight: 795.13 g/mol
• Exact Mass: 794.35
• IUPAC Name: tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane
• SMILES: Cc1ccc(S[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
• InChI: InChI=1S/C50H54O5SSi/c1-38-30-32-42(33-31-38)56-49-48(53-36-41-24-14-7-15-25-41)47(52-35-40-22-12-6-13-23-40)46(51-34-39-20-10-5-11-21-39)45(55-49)37-54-57(50(2,3)4,43-26-16-8-17-27-43)44-28-18-9-19-29-44/h5-33,45-49H,34-37H2,1-4H3/t45-,46+,47+,48+,49+/m1/s1
• InChIKey: DMEJLIPFNSZZSM-HDRSIGIJSA-N
• XLogP: 10.14
• TPSA: 46.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.13
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane (CID 72736639) is tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane is Cc1ccc(S[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.

What is the InChIKey of tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane?

The InChIKey is DMEJLIPFNSZZSM-HDRSIGIJSA-N. The full InChI is InChI=1S/C50H54O5SSi/c1-38-30-32-42(33-31-38)56-49-48(53-36-41-24-14-7-15-25-41)47(52-35-40-22-12-6-13-23-40)46(51-34-39-20-10-5-11-21-39)45(55-49)37-54-57(50(2,3)4,43-26-16-8-17-27-43)44-28-18-9-19-29-44/h5-33,45-49H,34-37H2,1-4H3/t45-,46+,47+,48+,49+/m1/s1.

What are the key properties of tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane?

tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane has a molecular weight of 795.13 g/mol, XLogP of 10.14, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 72736639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).