[(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate

C35H35F3O8S — CID 71313916

About [(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate

[(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate (PubChem CID 71313916) has the molecular formula C35H35F3O8S and a molecular weight of 672.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
• PubChem CID: 71313916
• Molecular Formula: C35H35F3O8S
• Molecular Weight: 672.72 g/mol
• Exact Mass: 672.20
• IUPAC Name: [(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
• SMILES: O=S(=O)(O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)O[C@@H]1COCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C35H35F3O8S/c36-35(37,38)47(39,40)46-31-30(25-41-21-26-13-5-1-6-14-26)45-34(44-24-29-19-11-4-12-20-29)33(43-23-28-17-9-3-10-18-28)32(31)42-22-27-15-7-2-8-16-27/h1-20,30-34H,21-25H2/t30-,31+,32+,33-,34-/m1/s1
• InChIKey: ZZAHKHYZOOLOLW-BWNLSPMZSA-N
• XLogP: 6.55
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.72
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate (CID 71313916) is [(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate.

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

The canonical SMILES for [(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate is O=S(=O)(O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)O[C@@H]1COCc1ccccc1)C(F)(F)F.

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

The InChIKey is ZZAHKHYZOOLOLW-BWNLSPMZSA-N. The full InChI is InChI=1S/C35H35F3O8S/c36-35(37,38)47(39,40)46-31-30(25-41-21-26-13-5-1-6-14-26)45-34(44-24-29-19-11-4-12-20-29)33(43-23-28-17-9-3-10-18-28)32(31)42-22-27-15-7-2-8-16-27/h1-20,30-34H,21-25H2/t30-,31+,32+,33-,34-/m1/s1.

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

[(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate has a molecular weight of 672.72 g/mol, XLogP of 6.55, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 71313916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).