(2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol

C28H35BrO3SSi — CID 134933822

About (2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol

(2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol (PubChem CID 134933822) has the molecular formula C28H35BrO3SSi and a molecular weight of 559.64 g/mol. Its IUPAC name is (2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol
• PubChem CID: 134933822
• Molecular Formula: C28H35BrO3SSi
• Molecular Weight: 559.64 g/mol
• Exact Mass: 558.13
• IUPAC Name: (2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol
• SMILES: C[C@H](C[S@@](=O)c1ccccc1)[C@H](O)[C@H](Br)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C28H35BrO3SSi/c1-22(21-33(31)23-14-8-5-9-15-23)27(30)26(29)20-32-34(28(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,26-27,30H,20-21H2,1-4H3/t22-,26-,27+,33-/m1/s1
• InChIKey: SSTYHMFQHOYDSW-DJIKXWQHSA-N
• XLogP: 5.13
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol?

The IUPAC name of (2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol (CID 134933822) is (2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol.

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

The canonical SMILES for (2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol is C[C@H](C[S@@](=O)c1ccccc1)[C@H](O)[C@H](Br)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

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

The InChIKey is SSTYHMFQHOYDSW-DJIKXWQHSA-N. The full InChI is InChI=1S/C28H35BrO3SSi/c1-22(21-33(31)23-14-8-5-9-15-23)27(30)26(29)20-32-34(28(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,26-27,30H,20-21H2,1-4H3/t22-,26-,27+,33-/m1/s1.

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

(2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol has a molecular weight of 559.64 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol is sourced from PubChem (CID 134933822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).