[(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate

C28H42O7SSi — CID 10984470

About [(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate

[(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10984470) has the molecular formula C28H42O7SSi and a molecular weight of 550.79 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 10984470
• Molecular Formula: C28H42O7SSi
• Molecular Weight: 550.79 g/mol
• Exact Mass: 550.24
• IUPAC Name: [(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@]2(O)[C@@H](Cc3ccccc3)O[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O)cc1
• InChI: InChI=1S/C28H42O7SSi/c1-19(2)37(20(3)4,21(5)6)35-27-26(29)28(30,25(34-27)17-23-11-9-8-10-12-23)18-33-36(31,32)24-15-13-22(7)14-16-24/h8-16,19-21,25-27,29-30H,17-18H2,1-7H3/t25-,26+,27+,28+/m1/s1
• InChIKey: ZGAVHASSDBOEOH-UNFRKHOWSA-N
• XLogP: 4.95
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.79
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate (CID 10984470) is [(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@]2(O)[C@@H](Cc3ccccc3)O[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O)cc1.

What is the InChIKey of [(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is ZGAVHASSDBOEOH-UNFRKHOWSA-N. The full InChI is InChI=1S/C28H42O7SSi/c1-19(2)37(20(3)4,21(5)6)35-27-26(29)28(30,25(34-27)17-23-11-9-8-10-12-23)18-33-36(31,32)24-15-13-22(7)14-16-24/h8-16,19-21,25-27,29-30H,17-18H2,1-7H3/t25-,26+,27+,28+/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate?

[(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 550.79 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-2-benzyl-3,4-dihydroxy-5-tri(propan-2-yl)silyloxyoxolan-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10984470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).