4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol

C46H60O2S2 — CID 71261328

IUPAC4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol
SMILESCc1cccc(C)c1-c1cc(C(C)(C)C)cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(-c3c(C)cccc3C)c2O)c1O
InChIInChI=1S/C46H60O2S2/c1-29-17-15-18-30(2)41(29)37-25-35(45(5,6)7)23-33(43(37)47)27-49-39-21-13-11-12-14-22-40(39)50-28-34-24-36(46(8,9)10)26-38(44(34)48)42-31(3)19-16-20-32(42)4/h15-20,23-26,39-40,47-48H,11-14,21-22,27-28H2,1-10H3/t39-,40?/m0/s1
InChIKeyBGHWUIFRCRRIBE-KLBOFATRSA-N
MW709.12 g/mol
LogP13.52
Rot. Bonds8

About 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol

4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol (PubChem CID 71261328) has the molecular formula C46H60O2S2 and a molecular weight of 709.12 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol
PubChem CID71261328
Molecular FormulaC46H60O2S2
Molecular Weight709.12 g/mol
Exact Mass708.40
IUPAC Name4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol
SMILESCc1cccc(C)c1-c1cc(C(C)(C)C)cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(-c3c(C)cccc3C)c2O)c1O
InChIInChI=1S/C46H60O2S2/c1-29-17-15-18-30(2)41(29)37-25-35(45(5,6)7)23-33(43(37)47)27-49-39-21-13-11-12-14-22-40(39)50-28-34-24-36(46(8,9)10)26-38(44(34)48)42-31(3)19-16-20-32(42)4/h15-20,23-26,39-40,47-48H,11-14,21-22,27-28H2,1-10H3/t39-,40?/m0/s1
InChIKeyBGHWUIFRCRRIBE-KLBOFATRSA-N
XLogP13.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.12
LogP ≤ 513.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol?
The IUPAC name of 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol (CID 71261328) is 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol.
What is the SMILES notation for 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol?
The canonical SMILES for 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol is Cc1cccc(C)c1-c1cc(C(C)(C)C)cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(-c3c(C)cccc3C)c2O)c1O.
What is the InChIKey of 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol?
The InChIKey is BGHWUIFRCRRIBE-KLBOFATRSA-N. The full InChI is InChI=1S/C46H60O2S2/c1-29-17-15-18-30(2)41(29)37-25-35(45(5,6)7)23-33(43(37)47)27-49-39-21-13-11-12-14-22-40(39)50-28-34-24-36(46(8,9)10)26-38(44(34)48)42-31(3)19-16-20-32(42)4/h15-20,23-26,39-40,47-48H,11-14,21-22,27-28H2,1-10H3/t39-,40?/m0/s1.
What are the key properties of 4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol?
4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol has a molecular weight of 709.12 g/mol, XLogP of 13.52, 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-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol is sourced from PubChem (CID 71261328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).