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

C28H35BrO4SSi — CID 100945074

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

(2R,3S,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol (PubChem CID 100945074) has the molecular formula C28H35BrO4SSi and a molecular weight of 575.64 g/mol. Its IUPAC name is (2R,3S,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol.

Molecular Properties

• Compound Name: (2R,3S,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol
• PubChem CID: 100945074
• Molecular Formula: C28H35BrO4SSi
• Molecular Weight: 575.64 g/mol
• Exact Mass: 574.12
• IUPAC Name: (2R,3S,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol
• SMILES: Cc1ccc(S(=O)C[C@H](O)[C@H](O)[C@H](Br)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C28H35BrO4SSi/c1-21-15-17-22(18-16-21)34(32)20-26(30)27(31)25(29)19-33-35(28(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25-27,30-31H,19-20H2,1-4H3/t25-,26+,27-,34?/m1/s1
• InChIKey: COTYQEYQZBKKBY-PWFBCMHRSA-N
• XLogP: 4.16
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	4.16
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 (2R,3S,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol?

The IUPAC name of (2R,3S,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol (CID 100945074) is (2R,3S,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol.

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

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

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

The InChIKey is COTYQEYQZBKKBY-PWFBCMHRSA-N. The full InChI is InChI=1S/C28H35BrO4SSi/c1-21-15-17-22(18-16-21)34(32)20-26(30)27(31)25(29)19-33-35(28(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25-27,30-31H,19-20H2,1-4H3/t25-,26+,27-,34?/m1/s1.

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

(2R,3S,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol has a molecular weight of 575.64 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol is sourced from PubChem (CID 100945074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).