[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate

C38H42O7S — CID 11114910

About [(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 11114910) has the molecular formula C38H42O7S and a molecular weight of 642.81 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
• PubChem CID: 11114910
• Molecular Formula: C38H42O7S
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.27
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OCCSCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C38H42O7S/c1-29(39)41-27-34-35(42-24-30-14-6-2-7-15-30)36(43-25-31-16-8-3-9-17-31)37(44-26-32-18-10-4-11-19-32)38(45-34)40-22-23-46-28-33-20-12-5-13-21-33/h2-21,34-38H,22-28H2,1H3/t34-,35-,36+,37-,38+/m1/s1
• InChIKey: VVXPSSXONQNUNI-HRTJLHCRSA-N
• XLogP: 6.98
• TPSA: 72.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate (CID 11114910) is [(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCCSCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?

The InChIKey is VVXPSSXONQNUNI-HRTJLHCRSA-N. The full InChI is InChI=1S/C38H42O7S/c1-29(39)41-27-34-35(42-24-30-14-6-2-7-15-30)36(43-25-31-16-8-3-9-17-31)37(44-26-32-18-10-4-11-19-32)38(45-34)40-22-23-46-28-33-20-12-5-13-21-33/h2-21,34-38H,22-28H2,1H3/t34-,35-,36+,37-,38+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 642.81 g/mol, XLogP of 6.98, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11114910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).