[(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate

C25H50O8SSi4 — CID 91733372

About [(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 91733372) has the molecular formula C25H50O8SSi4 and a molecular weight of 623.08 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 91733372
• Molecular Formula: C25H50O8SSi4
• Molecular Weight: 623.08 g/mol
• Exact Mass: 622.23
• IUPAC Name: [(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@H]2OC(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)cc1
• InChI: InChI=1S/C25H50O8SSi4/c1-19-14-16-20(17-15-19)34(26,27)28-18-21-22(30-35(2,3)4)23(31-36(5,6)7)24(32-37(8,9)10)25(29-21)33-38(11,12)13/h14-17,21-25H,18H2,1-13H3/t21-,22-,23+,24-,25?/m1/s1
• InChIKey: ZFGBRGPBOHDDJG-BIFUOPDKSA-N
• XLogP: 5.94
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.08
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate (CID 91733372) is [(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)cc1.

What is the InChIKey of [(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is ZFGBRGPBOHDDJG-BIFUOPDKSA-N. The full InChI is InChI=1S/C25H50O8SSi4/c1-19-14-16-20(17-15-19)34(26,27)28-18-21-22(30-35(2,3)4)23(31-36(5,6)7)24(32-37(8,9)10)25(29-21)33-38(11,12)13/h14-17,21-25H,18H2,1-13H3/t21-,22-,23+,24-,25?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?

[(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 623.08 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 91733372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).