[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C32H42O6SSi — CID 11039165

About [(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11039165) has the molecular formula C32H42O6SSi and a molecular weight of 582.84 g/mol. Its IUPAC name is [(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 11039165
• Molecular Formula: C32H42O6SSi
• Molecular Weight: 582.84 g/mol
• Exact Mass: 582.25
• IUPAC Name: [(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]2O)cc1
• InChI: InChI=1S/C32H42O6SSi/c1-25-17-20-27(21-18-25)39(34,35)36-24-31-30(33)22-19-26(38-31)12-11-23-37-40(32(2,3)4,28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-10,13-18,20-21,26,30-31,33H,11-12,19,22-24H2,1-4H3/t26-,30+,31-/m1/s1
• InChIKey: KQVPUODPUWPVEU-SATCGAIXSA-N
• XLogP: 4.97
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.84
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 11039165) is [(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]2O)cc1.

What is the InChIKey of [(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is KQVPUODPUWPVEU-SATCGAIXSA-N. The full InChI is InChI=1S/C32H42O6SSi/c1-25-17-20-27(21-18-25)39(34,35)36-24-31-30(33)22-19-26(38-31)12-11-23-37-40(32(2,3)4,28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-10,13-18,20-21,26,30-31,33H,11-12,19,22-24H2,1-4H3/t26-,30+,31-/m1/s1.

What are the key properties of [(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?

[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 582.84 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11039165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).