[(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane

C33H44O6SSi — CID 24788127

About [(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane

[(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane (PubChem CID 24788127) has the molecular formula C33H44O6SSi and a molecular weight of 596.86 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane
• PubChem CID: 24788127
• Molecular Formula: C33H44O6SSi
• Molecular Weight: 596.86 g/mol
• Exact Mass: 596.26
• IUPAC Name: [(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane
• SMILES: CC[Si](CC)(CC)O[C@@H]1[C@@H](OCc2ccc(OC)cc2)[C@H](Sc2ccccc2)OC[C@H]1OCc1ccc(OC)cc1
• InChI: InChI=1S/C33H44O6SSi/c1-6-41(7-2,8-3)39-31-30(36-22-25-14-18-27(34-4)19-15-25)24-38-33(40-29-12-10-9-11-13-29)32(31)37-23-26-16-20-28(35-5)21-17-26/h9-21,30-33H,6-8,22-24H2,1-5H3/t30-,31+,32-,33+/m1/s1
• InChIKey: PFOVLDQBLXSWFA-LVVLYVGBSA-N
• XLogP: 7.71
• TPSA: 55.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.86
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane?

The IUPAC name of [(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane (CID 24788127) is [(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane.

What is the SMILES notation for [(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane?

The canonical SMILES for [(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@@H]1[C@@H](OCc2ccc(OC)cc2)[C@H](Sc2ccccc2)OC[C@H]1OCc1ccc(OC)cc1.

What is the InChIKey of [(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane?

The InChIKey is PFOVLDQBLXSWFA-LVVLYVGBSA-N. The full InChI is InChI=1S/C33H44O6SSi/c1-6-41(7-2,8-3)39-31-30(36-22-25-14-18-27(34-4)19-15-25)24-38-33(40-29-12-10-9-11-13-29)32(31)37-23-26-16-20-28(35-5)21-17-26/h9-21,30-33H,6-8,22-24H2,1-5H3/t30-,31+,32-,33+/m1/s1.

What are the key properties of [(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane?

[(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane has a molecular weight of 596.86 g/mol, XLogP of 7.71, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-phenylsulfanyloxan-4-yl]oxy-triethylsilane is sourced from PubChem (CID 24788127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).