[(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate

C34H37NO7S — CID 134972328

About [(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate

[(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate (PubChem CID 134972328) has the molecular formula C34H37NO7S and a molecular weight of 603.74 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate
• PubChem CID: 134972328
• Molecular Formula: C34H37NO7S
• Molecular Weight: 603.74 g/mol
• Exact Mass: 603.23
• IUPAC Name: [(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)O[C@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](C=NO)OCc2ccccc2)cc1
• InChI: InChI=1S/C34H37NO7S/c1-26-18-20-31(21-19-26)43(37,38)42-27(2)33(40-24-29-14-8-4-9-15-29)34(41-25-30-16-10-5-11-17-30)32(22-35-36)39-23-28-12-6-3-7-13-28/h3-22,27,32-34,36H,23-25H2,1-2H3/t27-,32-,33-,34+/m1/s1
• InChIKey: XDYBKHARYTZRKM-IUZPXUFISA-N
• XLogP: 6.31
• TPSA: 103.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.74
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate?

The IUPAC name of [(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate (CID 134972328) is [(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](C=NO)OCc2ccccc2)cc1.

What is the InChIKey of [(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate?

The InChIKey is XDYBKHARYTZRKM-IUZPXUFISA-N. The full InChI is InChI=1S/C34H37NO7S/c1-26-18-20-31(21-19-26)43(37,38)42-27(2)33(40-24-29-14-8-4-9-15-29)34(41-25-30-16-10-5-11-17-30)32(22-35-36)39-23-28-12-6-3-7-13-28/h3-22,27,32-34,36H,23-25H2,1-2H3/t27-,32-,33-,34+/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate?

[(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 603.74 g/mol, XLogP of 6.31, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-6-hydroxyimino-3,4,5-tris(phenylmethoxy)hexan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134972328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).