3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid

C35H52O5S2 — CID 89228524

About 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid

3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid (PubChem CID 89228524) has the molecular formula C35H52O5S2 and a molecular weight of 616.93 g/mol. Its IUPAC name is 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid
• PubChem CID: 89228524
• Molecular Formula: C35H52O5S2
• Molecular Weight: 616.93 g/mol
• Exact Mass: 616.33
• IUPAC Name: 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid
• SMILES: CC(C(=O)O)C(=O)Oc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C
• InChI: InChI=1S/C35H52O5S2/c1-20(29(37)38)30(39)40-28-25(33(8,9)10)18-22(19-26(28)34(11,12)13)42-35(14,15)41-21-16-23(31(2,3)4)27(36)24(17-21)32(5,6)7/h16-20,36H,1-15H3,(H,37,38)
• InChIKey: SHXSHZJWBORUPG-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.93
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid?

The IUPAC name of 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid (CID 89228524) is 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid.

What is the SMILES notation for 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid?

The canonical SMILES for 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Oc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C.

What is the InChIKey of 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid?

The InChIKey is SHXSHZJWBORUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O5S2/c1-20(29(37)38)30(39)40-28-25(33(8,9)10)18-22(19-26(28)34(11,12)13)42-35(14,15)41-21-16-23(31(2,3)4)27(36)24(17-21)32(5,6)7/h16-20,36H,1-15H3,(H,37,38).

What are the key properties of 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid?

3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid has a molecular weight of 616.93 g/mol, XLogP of 9.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 89228524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).