(2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol

C29H37BrO4SSi — CID 101461770

About (2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol

(2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol (PubChem CID 101461770) has the molecular formula C29H37BrO4SSi and a molecular weight of 589.67 g/mol. Its IUPAC name is (2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol.

Molecular Properties

• Compound Name: (2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol
• PubChem CID: 101461770
• Molecular Formula: C29H37BrO4SSi
• Molecular Weight: 589.67 g/mol
• Exact Mass: 588.14
• IUPAC Name: (2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol
• SMILES: Cc1ccc(S(=O)C[C@@H](O)[C@@](C)(O)[C@H](Br)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C29H37BrO4SSi/c1-22-16-18-23(19-17-22)35(33)21-27(31)29(5,32)26(30)20-34-36(28(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,26-27,31-32H,20-21H2,1-5H3/t26-,27-,29+,35?/m1/s1
• InChIKey: XDWUUNVIRLKRKL-JEKLYKMWSA-N
• XLogP: 4.55
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol?

The IUPAC name of (2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol (CID 101461770) is (2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol.

What is the SMILES notation for (2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol?

The canonical SMILES for (2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol is Cc1ccc(S(=O)C[C@@H](O)[C@@](C)(O)[C@H](Br)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol?

The InChIKey is XDWUUNVIRLKRKL-JEKLYKMWSA-N. The full InChI is InChI=1S/C29H37BrO4SSi/c1-22-16-18-23(19-17-22)35(33)21-27(31)29(5,32)26(30)20-34-36(28(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,26-27,31-32H,20-21H2,1-5H3/t26-,27-,29+,35?/m1/s1.

What are the key properties of (2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol?

(2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol has a molecular weight of 589.67 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol is sourced from PubChem (CID 101461770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).