4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol

C48H64O2S2 — CID 71261334

IUPAC4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol
SMILESCc1cc(C)c(-c2cc(C(C)(C)C)cc(CSC3CCCCCC[C@@H]3SCc3cc(C(C)(C)C)cc(-c4c(C)cc(C)cc4C)c3O)c2O)c(C)c1
InChIInChI=1S/C48H64O2S2/c1-29-19-31(3)43(32(4)20-29)39-25-37(47(7,8)9)23-35(45(39)49)27-51-41-17-15-13-14-16-18-42(41)52-28-36-24-38(48(10,11)12)26-40(46(36)50)44-33(5)21-30(2)22-34(44)6/h19-26,41-42,49-50H,13-18,27-28H2,1-12H3/t41-,42?/m0/s1
InChIKeyYBBPPQSUSTZCIM-DYJLHVNUSA-N
MW737.17 g/mol
LogP14.14
Rot. Bonds8

About 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol

4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol (PubChem CID 71261334) has the molecular formula C48H64O2S2 and a molecular weight of 737.17 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol
PubChem CID71261334
Molecular FormulaC48H64O2S2
Molecular Weight737.17 g/mol
Exact Mass736.43
IUPAC Name4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol
SMILESCc1cc(C)c(-c2cc(C(C)(C)C)cc(CSC3CCCCCC[C@@H]3SCc3cc(C(C)(C)C)cc(-c4c(C)cc(C)cc4C)c3O)c2O)c(C)c1
InChIInChI=1S/C48H64O2S2/c1-29-19-31(3)43(32(4)20-29)39-25-37(47(7,8)9)23-35(45(39)49)27-51-41-17-15-13-14-16-18-42(41)52-28-36-24-38(48(10,11)12)26-40(46(36)50)44-33(5)21-30(2)22-34(44)6/h19-26,41-42,49-50H,13-18,27-28H2,1-12H3/t41-,42?/m0/s1
InChIKeyYBBPPQSUSTZCIM-DYJLHVNUSA-N
XLogP14.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.17
LogP ≤ 514.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol?
The IUPAC name of 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol (CID 71261334) is 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol.
What is the SMILES notation for 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol?
The canonical SMILES for 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol is Cc1cc(C)c(-c2cc(C(C)(C)C)cc(CSC3CCCCCC[C@@H]3SCc3cc(C(C)(C)C)cc(-c4c(C)cc(C)cc4C)c3O)c2O)c(C)c1.
What is the InChIKey of 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol?
The InChIKey is YBBPPQSUSTZCIM-DYJLHVNUSA-N. The full InChI is InChI=1S/C48H64O2S2/c1-29-19-31(3)43(32(4)20-29)39-25-37(47(7,8)9)23-35(45(39)49)27-51-41-17-15-13-14-16-18-42(41)52-28-36-24-38(48(10,11)12)26-40(46(36)50)44-33(5)21-30(2)22-34(44)6/h19-26,41-42,49-50H,13-18,27-28H2,1-12H3/t41-,42?/m0/s1.
What are the key properties of 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol?
4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol has a molecular weight of 737.17 g/mol, XLogP of 14.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol is sourced from PubChem (CID 71261334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).