tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane

C35H44O5Si — CID 10918855

About tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane

tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane (PubChem CID 10918855) has the molecular formula C35H44O5Si and a molecular weight of 572.82 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane
• PubChem CID: 10918855
• Molecular Formula: C35H44O5Si
• Molecular Weight: 572.82 g/mol
• Exact Mass: 572.30
• IUPAC Name: tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane
• SMILES: COc1ccc(COC[C@H](CC#CCOC2CCCCO2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C35H44O5Si/c1-35(2,3)41(32-16-7-5-8-17-32,33-18-9-6-10-19-33)40-31(15-11-13-25-38-34-20-12-14-26-39-34)28-37-27-29-21-23-30(36-4)24-22-29/h5-10,16-19,21-24,31,34H,12,14-15,20,25-28H2,1-4H3/t31-,34?/m0/s1
• InChIKey: GKRYLAWOAPNPGY-PTYUOYDSSA-N
• XLogP: 6.09
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.82
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane?

The IUPAC name of tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane (CID 10918855) is tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane.

What is the SMILES notation for tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane?

The canonical SMILES for tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane is COc1ccc(COC[C@H](CC#CCOC2CCCCO2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane?

The InChIKey is GKRYLAWOAPNPGY-PTYUOYDSSA-N. The full InChI is InChI=1S/C35H44O5Si/c1-35(2,3)41(32-16-7-5-8-17-32,33-18-9-6-10-19-33)40-31(15-11-13-25-38-34-20-12-14-26-39-34)28-37-27-29-21-23-30(36-4)24-22-29/h5-10,16-19,21-24,31,34H,12,14-15,20,25-28H2,1-4H3/t31-,34?/m0/s1.

What are the key properties of tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane?

tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane has a molecular weight of 572.82 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane is sourced from PubChem (CID 10918855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).