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

C29H27Cl3O10S2 — CID 44605555

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

[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyl-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate (PubChem CID 44605555) has the molecular formula C29H27Cl3O10S2 and a molecular weight of 706.02 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyl-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyl-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate
• PubChem CID: 44605555
• Molecular Formula: C29H27Cl3O10S2
• Molecular Weight: 706.02 g/mol
• Exact Mass: 704.01
• IUPAC Name: [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyl-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate
• SMILES: Cc1ccc(S[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](OS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]2OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C29H27Cl3O10S2/c1-18-12-14-21(15-13-18)43-28-25(41-27(35)20-10-6-3-7-11-20)24(42-44(36,37)39-17-29(30,31)32)23(33)22(40-28)16-38-26(34)19-8-4-2-5-9-19/h2-15,22-25,28,33H,16-17H2,1H3/t22-,23-,24+,25-,28+/m1/s1
• InChIKey: YVYYUXHPQSIEAD-MOBZEUQDSA-N
• XLogP: 5.27
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.02
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyl-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate (CID 44605555) is [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyl-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-(4-methylphenyl)sulfanyl-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyl-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate is Cc1ccc(S[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](OS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]2OC(=O)c2ccccc2)cc1.

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

The InChIKey is YVYYUXHPQSIEAD-MOBZEUQDSA-N. The full InChI is InChI=1S/C29H27Cl3O10S2/c1-18-12-14-21(15-13-18)43-28-25(41-27(35)20-10-6-3-7-11-20)24(42-44(36,37)39-17-29(30,31)32)23(33)22(40-28)16-38-26(34)19-8-4-2-5-9-19/h2-15,22-25,28,33H,16-17H2,1H3/t22-,23-,24+,25-,28+/m1/s1.

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

[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyl-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate has a molecular weight of 706.02 g/mol, XLogP of 5.27, 11 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-(4-methylphenyl)sulfanyl-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 44605555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).