[(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate

C34H32O12S2 — CID 171126996

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

[(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate (PubChem CID 171126996) has the molecular formula C34H32O12S2 and a molecular weight of 696.75 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
• PubChem CID: 171126996
• Molecular Formula: C34H32O12S2
• Molecular Weight: 696.75 g/mol
• Exact Mass: 696.13
• IUPAC Name: [(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](O)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C34H32O12S2/c1-22-13-17-26(18-14-22)47(38,39)42-21-28-29(44-32(35)24-9-5-3-6-10-24)30(45-33(36)25-11-7-4-8-12-25)31(34(37)43-28)46-48(40,41)27-19-15-23(2)16-20-27/h3-20,28-31,34,37H,21H2,1-2H3/t28-,29+,30+,31+,34-/m1/s1
• InChIKey: JEZZUVYSPJCPST-HWFFBAQVSA-N
• XLogP: 3.95
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.75
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate (CID 171126996) is [(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](O)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.

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

The InChIKey is JEZZUVYSPJCPST-HWFFBAQVSA-N. The full InChI is InChI=1S/C34H32O12S2/c1-22-13-17-26(18-14-22)47(38,39)42-21-28-29(44-32(35)24-9-5-3-6-10-24)30(45-33(36)25-11-7-4-8-12-25)31(34(37)43-28)46-48(40,41)27-19-15-23(2)16-20-27/h3-20,28-31,34,37H,21H2,1-2H3/t28-,29+,30+,31+,34-/m1/s1.

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

[(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate has a molecular weight of 696.75 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 171126996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).