methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate

C25H44O7SSi — CID 170667578

About methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate

methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate (PubChem CID 170667578) has the molecular formula C25H44O7SSi and a molecular weight of 516.77 g/mol. Its IUPAC name is methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate.

Molecular Properties

• Compound Name: methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate
• PubChem CID: 170667578
• Molecular Formula: C25H44O7SSi
• Molecular Weight: 516.77 g/mol
• Exact Mass: 516.26
• IUPAC Name: methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate
• SMILES: COc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCS(=O)(=O)OC)OC2CCCC2)cc(OC)c1C
• InChI: InChI=1S/C25H44O7SSi/c1-18-22(28-5)16-19(17-23(18)29-6)24(32-34(8,9)25(2,3)4)21(14-15-33(26,27)30-7)31-20-12-10-11-13-20/h16-17,20-21,24H,10-15H2,1-9H3/t21-,24+/m0/s1
• InChIKey: WOJAQQPRSHRBBC-XUZZJYLKSA-N
• XLogP: 5.77
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.77
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
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 methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate?

The IUPAC name of methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate (CID 170667578) is methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate.

What is the SMILES notation for methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate?

The canonical SMILES for methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate is COc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCS(=O)(=O)OC)OC2CCCC2)cc(OC)c1C.

What is the InChIKey of methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate?

The InChIKey is WOJAQQPRSHRBBC-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H44O7SSi/c1-18-22(28-5)16-19(17-23(18)29-6)24(32-34(8,9)25(2,3)4)21(14-15-33(26,27)30-7)31-20-12-10-11-13-20/h16-17,20-21,24H,10-15H2,1-9H3/t21-,24+/m0/s1.

What are the key properties of methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate?

methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate has a molecular weight of 516.77 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentyloxy-4-(3,5-dimethoxy-4-methylphenyl)butane-1-sulfonate is sourced from PubChem (CID 170667578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).