tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane

C44H72O4S2Si3 — CID 11205116

About tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane

tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane (PubChem CID 11205116) has the molecular formula C44H72O4S2Si3 and a molecular weight of 813.45 g/mol. Its IUPAC name is tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane
• PubChem CID: 11205116
• Molecular Formula: C44H72O4S2Si3
• Molecular Weight: 813.45 g/mol
• Exact Mass: 812.42
• IUPAC Name: tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane
• SMILES: CC[Si](C#C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H](CC2(C[C@H](C)COCc3ccc(OC)cc3)SCCCS2)C[C@H]1[Si](C)(C)c1ccccc1)(CC)CC
• InChI: InChI=1S/C44H72O4S2Si3/c1-13-53(14-2,15-3)29-26-40(48-52(11,12)43(5,6)7)42-41(51(9,10)39-20-17-16-18-21-39)30-38(47-42)32-44(49-27-19-28-50-44)31-35(4)33-46-34-36-22-24-37(45-8)25-23-36/h16-18,20-25,35,38,40-42H,13-15,19,27-28,30-34H2,1-12H3/t35-,38+,40+,41+,42-/m0/s1
• InChIKey: XOJMSKWNCOAAKM-WKHCAZAOSA-N
• XLogP: 11.78
• TPSA: 36.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.45
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane (CID 11205116) is tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane is CC[Si](C#C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@@H](CC2(C[C@H](C)COCc3ccc(OC)cc3)SCCCS2)C[C@H]1[Si](C)(C)c1ccccc1)(CC)CC.

What is the InChIKey of tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane?

The InChIKey is XOJMSKWNCOAAKM-WKHCAZAOSA-N. The full InChI is InChI=1S/C44H72O4S2Si3/c1-13-53(14-2,15-3)29-26-40(48-52(11,12)43(5,6)7)42-41(51(9,10)39-20-17-16-18-21-39)30-38(47-42)32-44(49-27-19-28-50-44)31-35(4)33-46-34-36-22-24-37(45-8)25-23-36/h16-18,20-25,35,38,40-42H,13-15,19,27-28,30-34H2,1-12H3/t35-,38+,40+,41+,42-/m0/s1.

What are the key properties of tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane?

tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane has a molecular weight of 813.45 g/mol, XLogP of 11.78, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane is sourced from PubChem (CID 11205116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).