(2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol

C46H54O3S2Si — CID 11104622

About (2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol

(2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol (PubChem CID 11104622) has the molecular formula C46H54O3S2Si and a molecular weight of 747.16 g/mol. Its IUPAC name is (2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol.

Molecular Properties

• Compound Name: (2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol
• PubChem CID: 11104622
• Molecular Formula: C46H54O3S2Si
• Molecular Weight: 747.16 g/mol
• Exact Mass: 746.33
• IUPAC Name: (2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol
• SMILES: C[C@H]([C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)C1([C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1
• InChI: InChI=1S/C46H54O3S2Si/c1-36(34-49-52(44(3,4)5,41-28-17-9-18-29-41)42-30-19-10-20-31-42)46(50-32-21-33-51-46)37(2)43(47)35-48-45(38-22-11-6-12-23-38,39-24-13-7-14-25-39)40-26-15-8-16-27-40/h6-20,22-31,36-37,43,47H,21,32-35H2,1-5H3/t36-,37+,43-/m0/s1
• InChIKey: PTFQRVHHLSWGIG-WVMOZGFBSA-N
• XLogP: 9.77
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.16
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol?

The IUPAC name of (2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol (CID 11104622) is (2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol.

What is the SMILES notation for (2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol?

The canonical SMILES for (2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol is C[C@H]([C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)C1([C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1.

What is the InChIKey of (2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol?

The InChIKey is PTFQRVHHLSWGIG-WVMOZGFBSA-N. The full InChI is InChI=1S/C46H54O3S2Si/c1-36(34-49-52(44(3,4)5,41-28-17-9-18-29-41)42-30-19-10-20-31-42)46(50-32-21-33-51-46)37(2)43(47)35-48-45(38-22-11-6-12-23-38,39-24-13-7-14-25-39)40-26-15-8-16-27-40/h6-20,22-31,36-37,43,47H,21,32-35H2,1-5H3/t36-,37+,43-/m0/s1.

What are the key properties of (2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol?

(2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol has a molecular weight of 747.16 g/mol, XLogP of 9.77, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol is sourced from PubChem (CID 11104622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).