4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol

C89H120O4S4 — CID 163899526

About 4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol

4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol (PubChem CID 163899526) has the molecular formula C89H120O4S4 and a molecular weight of 1382.20 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol
• PubChem CID: 163899526
• Molecular Formula: C89H120O4S4
• Molecular Weight: 1382.20 g/mol
• Exact Mass: 1380.81
• IUPAC Name: 4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol
• SMILES: CC(C)(C)C#Cc1cc(C(C)(C)CC(C)(C)c2cc(CSC3CCCCCCC3SCc3cc(C(C)(C)C)cc(C(C)(C)c4ccccc4)c3O)c(O)c(C(C)(C)c3ccccc3)c2)cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(C#CC(C)(C)C)c2O)c1O
• InChI: InChI=1S/C89H120O4S4/c1-82(2,3)45-43-60-47-68(84(7,8)9)49-62(78(60)90)55-94-74-39-31-21-22-32-40-75(74)95-56-63-51-70(48-61(79(63)91)44-46-83(4,5)6)86(13,14)59-87(15,16)71-52-65(81(93)73(54-71)89(19,20)67-37-29-26-30-38-67)58-97-77-42-34-24-23-33-41-76(77)96-57-64-50-69(85(10,11)12)53-72(80(64)92)88(17,18)66-35-27-25-28-36-66/h25-30,35-38,47-54,74-77,90-93H,21-24,31-34,39-42,55-59H2,1-20H3/t74-,75?,76?,77?/m0/s1
• InChIKey: QIPIAEMGKHCIHT-PMKVEZTCSA-N
• XLogP: 24.71
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1382.20
LogP ≤ 5	24.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol?

The IUPAC name of 4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol (CID 163899526) is 4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol.

What is the SMILES notation for 4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol?

The canonical SMILES for 4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol is CC(C)(C)C#Cc1cc(C(C)(C)CC(C)(C)c2cc(CSC3CCCCCCC3SCc3cc(C(C)(C)C)cc(C(C)(C)c4ccccc4)c3O)c(O)c(C(C)(C)c3ccccc3)c2)cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(C#CC(C)(C)C)c2O)c1O.

What is the InChIKey of 4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol?

The InChIKey is QIPIAEMGKHCIHT-PMKVEZTCSA-N. The full InChI is InChI=1S/C89H120O4S4/c1-82(2,3)45-43-60-47-68(84(7,8)9)49-62(78(60)90)55-94-74-39-31-21-22-32-40-75(74)95-56-63-51-70(48-61(79(63)91)44-46-83(4,5)6)86(13,14)59-87(15,16)71-52-65(81(93)73(54-71)89(19,20)67-37-29-26-30-38-67)58-97-77-42-34-24-23-33-41-76(77)96-57-64-50-69(85(10,11)12)53-72(80(64)92)88(17,18)66-35-27-25-28-36-66/h25-30,35-38,47-54,74-77,90-93H,21-24,31-34,39-42,55-59H2,1-20H3/t74-,75?,76?,77?/m0/s1.

What are the key properties of 4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol?

4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol has a molecular weight of 1382.20 g/mol, XLogP of 24.71, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol is sourced from PubChem (CID 163899526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).