[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate

C37H46O8SSi — CID 101236706

About [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate (PubChem CID 101236706) has the molecular formula C37H46O8SSi and a molecular weight of 678.92 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate
• PubChem CID: 101236706
• Molecular Formula: C37H46O8SSi
• Molecular Weight: 678.92 g/mol
• Exact Mass: 678.27
• IUPAC Name: [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate
• SMILES: CCC(=O)CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C37H46O8SSi/c1-7-28(38)23-31(39)41-25-30-32(42-24-26-17-11-8-12-18-26)33(45-47(5,6)37(2,3)4)34(44-35(40)27-19-13-9-14-20-27)36(43-30)46-29-21-15-10-16-22-29/h8-22,30,32-34,36H,7,23-25H2,1-6H3/t30-,32-,33+,34-,36+/m1/s1
• InChIKey: ZHIFRPMWNWGBRH-BDOIURIFSA-N
• XLogP: 7.62
• TPSA: 97.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.92
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate (CID 101236706) is [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate is CCC(=O)CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate?

The InChIKey is ZHIFRPMWNWGBRH-BDOIURIFSA-N. The full InChI is InChI=1S/C37H46O8SSi/c1-7-28(38)23-31(39)41-25-30-32(42-24-26-17-11-8-12-18-26)33(45-47(5,6)37(2,3)4)34(44-35(40)27-19-13-9-14-20-27)36(43-30)46-29-21-15-10-16-22-29/h8-22,30,32-34,36H,7,23-25H2,1-6H3/t30-,32-,33+,34-,36+/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate?

[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate has a molecular weight of 678.92 g/mol, XLogP of 7.62, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(3-oxopentanoyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 101236706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).