4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol

C36H60O2S2Si2 — CID 159017112

IUPAC4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol
SMILESCC(C)(C)c1cc(CS[C@H]2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc([Si](C)(C)C)c2O)c(O)c([Si](C)(C)C)c1
InChIInChI=1S/C36H60O2S2Si2/c1-35(2,3)27-19-25(33(37)31(21-27)41(7,8)9)23-39-29-17-15-13-14-16-18-30(29)40-24-26-20-28(36(4,5)6)22-32(34(26)38)42(10,11)12/h19-22,29-30,37-38H,13-18,23-24H2,1-12H3/t29-,30-/m0/s1
InChIKeyBVSZMIDCUFAQGS-KYJUHHDHSA-N
MW645.18 g/mol
LogP10.04
Rot. Bonds8

About 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol

4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol (PubChem CID 159017112) has the molecular formula C36H60O2S2Si2 and a molecular weight of 645.18 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol
PubChem CID159017112
Molecular FormulaC36H60O2S2Si2
Molecular Weight645.18 g/mol
Exact Mass644.36
IUPAC Name4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol
SMILESCC(C)(C)c1cc(CS[C@H]2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc([Si](C)(C)C)c2O)c(O)c([Si](C)(C)C)c1
InChIInChI=1S/C36H60O2S2Si2/c1-35(2,3)27-19-25(33(37)31(21-27)41(7,8)9)23-39-29-17-15-13-14-16-18-30(29)40-24-26-20-28(36(4,5)6)22-32(34(26)38)42(10,11)12/h19-22,29-30,37-38H,13-18,23-24H2,1-12H3/t29-,30-/m0/s1
InChIKeyBVSZMIDCUFAQGS-KYJUHHDHSA-N
XLogP10.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.18
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol 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-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol?
The IUPAC name of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol (CID 159017112) is 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol.
What is the SMILES notation for 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol?
The canonical SMILES for 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol is CC(C)(C)c1cc(CS[C@H]2CCCCCC[C@@H]2SCc2cc(C(C)(C)C)cc([Si](C)(C)C)c2O)c(O)c([Si](C)(C)C)c1.
What is the InChIKey of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol?
The InChIKey is BVSZMIDCUFAQGS-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H60O2S2Si2/c1-35(2,3)27-19-25(33(37)31(21-27)41(7,8)9)23-39-29-17-15-13-14-16-18-30(29)40-24-26-20-28(36(4,5)6)22-32(34(26)38)42(10,11)12/h19-22,29-30,37-38H,13-18,23-24H2,1-12H3/t29-,30-/m0/s1.
What are the key properties of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol?
4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol has a molecular weight of 645.18 g/mol, XLogP of 10.04, 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-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol is sourced from PubChem (CID 159017112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).