3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid

C37H52O5Si — CID 66862235

About 3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid

3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid (PubChem CID 66862235) has the molecular formula C37H52O5Si and a molecular weight of 604.90 g/mol. Its IUPAC name is 3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid
• PubChem CID: 66862235
• Molecular Formula: C37H52O5Si
• Molecular Weight: 604.90 g/mol
• Exact Mass: 604.36
• IUPAC Name: 3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid
• SMILES: COc1cc(C(O[Si](C)(C)C(C)(C)C)[C@H](CCCc2ccccc2)Cc2cccc(C(C)CC(=O)O)c2)cc(OC)c1C
• InChI: InChI=1S/C37H52O5Si/c1-26(21-35(38)39)30-19-14-18-29(22-30)23-31(20-13-17-28-15-11-10-12-16-28)36(42-43(8,9)37(3,4)5)32-24-33(40-6)27(2)34(25-32)41-7/h10-12,14-16,18-19,22,24-26,31,36H,13,17,20-21,23H2,1-9H3,(H,38,39)/t26?,31-,36?/m1/s1
• InChIKey: UEEWTVBSODHPQF-JZQCRIPCSA-N
• XLogP: 9.54
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.90
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid?

The IUPAC name of 3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid (CID 66862235) is 3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid.

What is the SMILES notation for 3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid?

The canonical SMILES for 3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid is COc1cc(C(O[Si](C)(C)C(C)(C)C)[C@H](CCCc2ccccc2)Cc2cccc(C(C)CC(=O)O)c2)cc(OC)c1C.

What is the InChIKey of 3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid?

The InChIKey is UEEWTVBSODHPQF-JZQCRIPCSA-N. The full InChI is InChI=1S/C37H52O5Si/c1-26(21-35(38)39)30-19-14-18-29(22-30)23-31(20-13-17-28-15-11-10-12-16-28)36(42-43(8,9)37(3,4)5)32-24-33(40-6)27(2)34(25-32)41-7/h10-12,14-16,18-19,22,24-26,31,36H,13,17,20-21,23H2,1-9H3,(H,38,39)/t26?,31-,36?/m1/s1.

What are the key properties of 3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid?

3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid has a molecular weight of 604.90 g/mol, XLogP of 9.54, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]butanoic acid is sourced from PubChem (CID 66862235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).