(2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid

C₂₃H₃₉IO₃Si — CID 171078820

About (2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid

(2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid (PubChem CID 171078820) has the molecular formula C₂₃H₃₉IO₃Si and a molecular weight of 518.55 g/mol. Its IUPAC name is (2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid.

Molecular Properties

• Compound Name: (2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid
• PubChem CID: 171078820
• Molecular Formula: C₂₃H₃₉IO₃Si
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.17
• IUPAC Name: (2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid
• SMILES: CC(C)(CCCC[C@@](C)(C(=O)O)c1cccc(I)c1)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H39IO3Si/c1-21(2,3)28(7,8)27-17-22(4,5)14-9-10-15-23(6,20(25)26)18-12-11-13-19(24)16-18/h11-13,16H,9-10,14-15,17H2,1-8H3,(H,25,26)/t23-/m1/s1
• InChIKey: JFTXHXQSFQYZCH-HSZRJFAPSA-N
• XLogP: 7.24
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid?

The IUPAC name of (2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid (CID 171078820) is (2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid.

What is the SMILES notation for (2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid?

The canonical SMILES for (2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid is CC(C)(CCCC[C@@](C)(C(=O)O)c1cccc(I)c1)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid?

The InChIKey is JFTXHXQSFQYZCH-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H39IO3Si/c1-21(2,3)28(7,8)27-17-22(4,5)14-9-10-15-23(6,20(25)26)18-12-11-13-19(24)16-18/h11-13,16H,9-10,14-15,17H2,1-8H3,(H,25,26)/t23-/m1/s1.

What are the key properties of (2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid?

(2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid has a molecular weight of 518.55 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid is sourced from PubChem (CID 171078820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171078820 — identifiers, structure, computed properties (public domain)

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