[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate

C25H25Cl3O11S — CID 44605553

About [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate (PubChem CID 44605553) has the molecular formula C25H25Cl3O11S and a molecular weight of 639.89 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate
• PubChem CID: 44605553
• Molecular Formula: C25H25Cl3O11S
• Molecular Weight: 639.89 g/mol
• Exact Mass: 638.02
• IUPAC Name: [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate
• SMILES: C=CCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](OS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C25H25Cl3O11S/c1-2-13-34-24-21(38-23(31)17-11-7-4-8-12-17)20(39-40(32,33)36-15-25(26,27)28)19(29)18(37-24)14-35-22(30)16-9-5-3-6-10-16/h2-12,18-21,24,29H,1,13-15H2/t18-,19-,20+,21-,24+/m1/s1
• InChIKey: YUNOURSGQSJROU-IDYLKPADSA-N
• XLogP: 3.37
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.89
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate (CID 44605553) is [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate is C=CCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](OS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate?

The InChIKey is YUNOURSGQSJROU-IDYLKPADSA-N. The full InChI is InChI=1S/C25H25Cl3O11S/c1-2-13-34-24-21(38-23(31)17-11-7-4-8-12-17)20(39-40(32,33)36-15-25(26,27)28)19(29)18(37-24)14-35-22(30)16-9-5-3-6-10-16/h2-12,18-21,24,29H,1,13-15H2/t18-,19-,20+,21-,24+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate has a molecular weight of 639.89 g/mol, XLogP of 3.37, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-prop-2-enoxy-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 44605553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).