[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate

C36H58O6SSi2 — CID 100979557

About [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate (PubChem CID 100979557) has the molecular formula C36H58O6SSi2 and a molecular weight of 675.09 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate
• PubChem CID: 100979557
• Molecular Formula: C36H58O6SSi2
• Molecular Weight: 675.09 g/mol
• Exact Mass: 674.35
• IUPAC Name: [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](Sc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C36H58O6SSi2/c1-25(2)45(26(3)4,27(5)6)42-32-31(24-38-28(7)37)40-35(43-30-21-17-14-18-22-30)34(39-23-29-19-15-13-16-20-29)33(32)41-44(11,12)36(8,9)10/h13-22,25-27,31-35H,23-24H2,1-12H3/t31-,32-,33+,34+,35-/m1/s1
• InChIKey: MCHDRQBDJRITQT-HPRFQDQJSA-N
• XLogP: 9.60
• TPSA: 63.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.09
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate (CID 100979557) is [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate?

The InChIKey is MCHDRQBDJRITQT-HPRFQDQJSA-N. The full InChI is InChI=1S/C36H58O6SSi2/c1-25(2)45(26(3)4,27(5)6)42-32-31(24-38-28(7)37)40-35(43-30-21-17-14-18-22-30)34(39-23-29-19-15-13-16-20-29)33(32)41-44(11,12)36(8,9)10/h13-22,25-27,31-35H,23-24H2,1-12H3/t31-,32-,33+,34+,35-/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate has a molecular weight of 675.09 g/mol, XLogP of 9.60, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 100979557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).