4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol

C54H76O2S2 — CID 130177312

IUPAC4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(C(C)(C)C)cc(CS[C@H]2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(-c3c(C(C)C)cccc3C(C)C)c2O)c1O
InChIInChI=1S/C54H76O2S2/c1-33(2)41-21-19-22-42(34(3)4)49(41)45-29-39(53(9,10)11)27-37(51(45)55)31-57-47-25-17-15-16-18-26-48(47)58-32-38-28-40(54(12,13)14)30-46(52(38)56)50-43(35(5)6)23-20-24-44(50)36(7)8/h19-24,27-30,33-36,47-48,55-56H,15-18,25-26,31-32H2,1-14H3/t47-,48-/m0/s1
InChIKeyCOBHKPIWLJUDNX-CRKOEVGVSA-N
MW821.33 g/mol
LogP16.78
Rot. Bonds12

About 4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol

4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol (PubChem CID 130177312) has the molecular formula C54H76O2S2 and a molecular weight of 821.33 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol
PubChem CID130177312
Molecular FormulaC54H76O2S2
Molecular Weight821.33 g/mol
Exact Mass820.53
IUPAC Name4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(C(C)(C)C)cc(CS[C@H]2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(-c3c(C(C)C)cccc3C(C)C)c2O)c1O
InChIInChI=1S/C54H76O2S2/c1-33(2)41-21-19-22-42(34(3)4)49(41)45-29-39(53(9,10)11)27-37(51(45)55)31-57-47-25-17-15-16-18-26-48(47)58-32-38-28-40(54(12,13)14)30-46(52(38)56)50-43(35(5)6)23-20-24-44(50)36(7)8/h19-24,27-30,33-36,47-48,55-56H,15-18,25-26,31-32H2,1-14H3/t47-,48-/m0/s1
InChIKeyCOBHKPIWLJUDNX-CRKOEVGVSA-N
XLogP16.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.33
LogP ≤ 516.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol?
The IUPAC name of 4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol (CID 130177312) is 4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol is CC(C)c1cccc(C(C)C)c1-c1cc(C(C)(C)C)cc(CS[C@H]2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(-c3c(C(C)C)cccc3C(C)C)c2O)c1O.
What is the InChIKey of 4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol?
The InChIKey is COBHKPIWLJUDNX-CRKOEVGVSA-N. The full InChI is InChI=1S/C54H76O2S2/c1-33(2)41-21-19-22-42(34(3)4)49(41)45-29-39(53(9,10)11)27-37(51(45)55)31-57-47-25-17-15-16-18-26-48(47)58-32-38-28-40(54(12,13)14)30-46(52(38)56)50-43(35(5)6)23-20-24-44(50)36(7)8/h19-24,27-30,33-36,47-48,55-56H,15-18,25-26,31-32H2,1-14H3/t47-,48-/m0/s1.
What are the key properties of 4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol?
4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol has a molecular weight of 821.33 g/mol, XLogP of 16.78, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol is sourced from PubChem (CID 130177312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).