[(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

C30H38O8SSi — CID 59072355

About [(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 59072355) has the molecular formula C30H38O8SSi and a molecular weight of 586.78 g/mol. Its IUPAC name is [(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 59072355
• Molecular Formula: C30H38O8SSi
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.21
• IUPAC Name: [(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
• SMILES: CO[C@@H]1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COS(=O)(=O)c2ccc(C)cc2)C(O)[C@@H]1O
• InChI: InChI=1S/C30H38O8SSi/c1-22-16-18-23(19-17-22)39(33,34)36-20-30(27(32)26(31)28(35-5)38-30)21-37-40(29(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,26-28,31-32H,20-21H2,1-5H3/t26-,27?,28+,30+/m0/s1
• InChIKey: WFTRVXIOMWYCNT-PKFXEMNDSA-N
• XLogP: 2.74
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
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 [(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 59072355) is [(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is CO[C@@H]1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COS(=O)(=O)c2ccc(C)cc2)C(O)[C@@H]1O.

What is the InChIKey of [(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is WFTRVXIOMWYCNT-PKFXEMNDSA-N. The full InChI is InChI=1S/C30H38O8SSi/c1-22-16-18-23(19-17-22)39(33,34)36-20-30(27(32)26(31)28(35-5)38-30)21-37-40(29(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,26-28,31-32H,20-21H2,1-5H3/t26-,27?,28+,30+/m0/s1.

What are the key properties of [(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?

[(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 586.78 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59072355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).