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

C23H39IO3Si — CID 171078820

IUPAC(2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid
SMILESCC(C)(CCCC[C@@](C)(C(=O)O)c1cccc(I)c1)CO[Si](C)(C)C(C)(C)C
InChIInChI=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
InChIKeyJFTXHXQSFQYZCH-HSZRJFAPSA-N
MW518.55 g/mol
LogP7.24
Rot. Bonds10

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 CID171078820
Molecular FormulaC23H39IO3Si
Molecular Weight518.55 g/mol
Exact Mass518.17
IUPAC Name(2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid
SMILESCC(C)(CCCC[C@@](C)(C(=O)O)c1cccc(I)c1)CO[Si](C)(C)C(C)(C)C
InChIInChI=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
InChIKeyJFTXHXQSFQYZCH-HSZRJFAPSA-N
XLogP7.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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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).