[(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

C44H46O7SSi — CID 101077968

About [(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (PubChem CID 101077968) has the molecular formula C44H46O7SSi and a molecular weight of 747.00 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
• PubChem CID: 101077968
• Molecular Formula: C44H46O7SSi
• Molecular Weight: 747.00 g/mol
• Exact Mass: 746.27
• IUPAC Name: [(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
• SMILES: C=Cc1ccc(C[Si](C)(C)OC[C@H]2O[C@@H](S(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
• InChI: InChI=1S/C44H46O7SSi/c1-4-33-25-27-36(28-26-33)32-53(2,3)49-31-39-40(47-29-34-17-9-5-10-18-34)41(48-30-35-19-11-6-12-20-35)42(51-43(45)37-21-13-7-14-22-37)44(50-39)52(46)38-23-15-8-16-24-38/h4-28,39-42,44H,1,29-32H2,2-3H3/t39-,40-,41+,42-,44+,52?/m1/s1
• InChIKey: QSOAGMXNFCUQGL-DFQQBJRISA-N
• XLogP: 8.56
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.00
LogP ≤ 5	8.56
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,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (CID 101077968) is [(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is C=Cc1ccc(C[Si](C)(C)OC[C@H]2O[C@@H](S(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.

What is the InChIKey of [(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?

The InChIKey is QSOAGMXNFCUQGL-DFQQBJRISA-N. The full InChI is InChI=1S/C44H46O7SSi/c1-4-33-25-27-36(28-26-33)32-53(2,3)49-31-39-40(47-29-34-17-9-5-10-18-34)41(48-30-35-19-11-6-12-20-35)42(51-43(45)37-21-13-7-14-22-37)44(50-39)52(46)38-23-15-8-16-24-38/h4-28,39-42,44H,1,29-32H2,2-3H3/t39-,40-,41+,42-,44+,52?/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?

[(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate has a molecular weight of 747.00 g/mol, XLogP of 8.56, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is sourced from PubChem (CID 101077968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).