(2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol

C35H50O5SSi2 — CID 134876225

About (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol

(2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol (PubChem CID 134876225) has the molecular formula C35H50O5SSi2 and a molecular weight of 639.02 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol
• PubChem CID: 134876225
• Molecular Formula: C35H50O5SSi2
• Molecular Weight: 639.02 g/mol
• Exact Mass: 638.29
• IUPAC Name: (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol
• SMILES: CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](Sc2ccccc2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H50O5SSi2/c1-34(2,3)42(8,9)40-32-30(36)33(41-26-19-13-10-14-20-26)39-29(31(32)37-7)25-38-43(35(4,5)6,27-21-15-11-16-22-27)28-23-17-12-18-24-28/h10-24,29-33,36H,25H2,1-9H3/t29-,30+,31-,32-,33-/m1/s1
• InChIKey: BESFQJJEMPVSCS-CVCQUZQZSA-N
• XLogP: 6.85
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.02
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
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 (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol?

The IUPAC name of (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol (CID 134876225) is (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol.

What is the SMILES notation for (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol?

The canonical SMILES for (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol is CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](Sc2ccccc2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol?

The InChIKey is BESFQJJEMPVSCS-CVCQUZQZSA-N. The full InChI is InChI=1S/C35H50O5SSi2/c1-34(2,3)42(8,9)40-32-30(36)33(41-26-19-13-10-14-20-26)39-29(31(32)37-7)25-38-43(35(4,5)6,27-21-15-11-16-22-27)28-23-17-12-18-24-28/h10-24,29-33,36H,25H2,1-9H3/t29-,30+,31-,32-,33-/m1/s1.

What are the key properties of (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol?

(2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol has a molecular weight of 639.02 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 134876225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).