tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane

C35H64O2SSi — CID 139777809

About tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane

tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane (PubChem CID 139777809) has the molecular formula C35H64O2SSi and a molecular weight of 577.05 g/mol. Its IUPAC name is tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane
• PubChem CID: 139777809
• Molecular Formula: C35H64O2SSi
• Molecular Weight: 577.05 g/mol
• Exact Mass: 576.44
• IUPAC Name: tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane
• SMILES: CSCc1c(O[Si](C)(C)C(C)(C)C)cc(C)c2c1CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C35H64O2SSi/c1-26(2)16-13-17-27(3)18-14-19-28(4)20-15-22-35(9)23-21-30-31(25-38-10)32(24-29(5)33(30)36-35)37-39(11,12)34(6,7)8/h24,26-28H,13-23,25H2,1-12H3
• InChIKey: AFLLHSYREQJEQK-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.05
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane (CID 139777809) is tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane is CSCc1c(O[Si](C)(C)C(C)(C)C)cc(C)c2c1CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane?

The InChIKey is AFLLHSYREQJEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O2SSi/c1-26(2)16-13-17-27(3)18-14-19-28(4)20-15-22-35(9)23-21-30-31(25-38-10)32(24-29(5)33(30)36-35)37-39(11,12)34(6,7)8/h24,26-28H,13-23,25H2,1-12H3.

What are the key properties of tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane?

tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane has a molecular weight of 577.05 g/mol, XLogP of 11.76, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[2,8-dimethyl-5-(methylsulfanylmethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]-dimethylsilane is sourced from PubChem (CID 139777809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).