4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol

C36H56O4S2 — CID 71261310

IUPAC4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol
SMILESCC(C)Oc1cc(C(C)(C)C)cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(OC(C)C)c2O)c1O
InChIInChI=1S/C36H56O4S2/c1-23(2)39-29-19-27(35(5,6)7)17-25(33(29)37)21-41-31-15-13-11-12-14-16-32(31)42-22-26-18-28(36(8,9)10)20-30(34(26)38)40-24(3)4/h17-20,23-24,31-32,37-38H,11-16,21-22H2,1-10H3/t31-,32?/m0/s1
InChIKeyLPZBZCWDBLKDGH-CYZZXXEPSA-N
MW616.97 g/mol
LogP10.53
Rot. Bonds10

About 4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol

4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol (PubChem CID 71261310) has the molecular formula C36H56O4S2 and a molecular weight of 616.97 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol
PubChem CID71261310
Molecular FormulaC36H56O4S2
Molecular Weight616.97 g/mol
Exact Mass616.36
IUPAC Name4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol
SMILESCC(C)Oc1cc(C(C)(C)C)cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(OC(C)C)c2O)c1O
InChIInChI=1S/C36H56O4S2/c1-23(2)39-29-19-27(35(5,6)7)17-25(33(29)37)21-41-31-15-13-11-12-14-16-32(31)42-22-26-18-28(36(8,9)10)20-30(34(26)38)40-24(3)4/h17-20,23-24,31-32,37-38H,11-16,21-22H2,1-10H3/t31-,32?/m0/s1
InChIKeyLPZBZCWDBLKDGH-CYZZXXEPSA-N
XLogP10.53
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.97
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol 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-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol?
The IUPAC name of 4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol (CID 71261310) is 4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol.
What is the SMILES notation for 4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol?
The canonical SMILES for 4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol is CC(C)Oc1cc(C(C)(C)C)cc(CSC2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc(OC(C)C)c2O)c1O.
What is the InChIKey of 4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol?
The InChIKey is LPZBZCWDBLKDGH-CYZZXXEPSA-N. The full InChI is InChI=1S/C36H56O4S2/c1-23(2)39-29-19-27(35(5,6)7)17-25(33(29)37)21-41-31-15-13-11-12-14-16-32(31)42-22-26-18-28(36(8,9)10)20-30(34(26)38)40-24(3)4/h17-20,23-24,31-32,37-38H,11-16,21-22H2,1-10H3/t31-,32?/m0/s1.
What are the key properties of 4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol?
4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol has a molecular weight of 616.97 g/mol, XLogP of 10.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol is sourced from PubChem (CID 71261310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).