[(2R,3R,4S,5R,6R)-2-(2-oxopropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate

C37H40O8S — CID 11273721

About [(2R,3R,4S,5R,6R)-2-(2-oxopropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate

[(2R,3R,4S,5R,6R)-2-(2-oxopropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate (PubChem CID 11273721) has the molecular formula C37H40O8S and a molecular weight of 644.79 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-(2-oxopropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-(2-oxopropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
• PubChem CID: 11273721
• Molecular Formula: C37H40O8S
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.24
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-(2-oxopropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
• SMILES: CC(=O)C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C37H40O8S/c1-27-18-20-32(21-19-27)46(39,40)45-36-33(22-28(2)38)44-34(26-41-23-29-12-6-3-7-13-29)35(42-24-30-14-8-4-9-15-30)37(36)43-25-31-16-10-5-11-17-31/h3-21,33-37H,22-26H2,1-2H3/t33-,34-,35-,36-,37+/m1/s1
• InChIKey: CKBSFFLYEZGSRC-QRZOQVTHSA-N
• XLogP: 6.20
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-2-(2-oxopropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate (CID 11273721) is [(2R,3R,4S,5R,6R)-2-(2-oxopropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-(2-oxopropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate is CC(=O)C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is CKBSFFLYEZGSRC-QRZOQVTHSA-N. The full InChI is InChI=1S/C37H40O8S/c1-27-18-20-32(21-19-27)46(39,40)45-36-33(22-28(2)38)44-34(26-41-23-29-12-6-3-7-13-29)35(42-24-30-14-8-4-9-15-30)37(36)43-25-31-16-10-5-11-17-31/h3-21,33-37H,22-26H2,1-2H3/t33-,34-,35-,36-,37+/m1/s1.

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

[(2R,3R,4S,5R,6R)-2-(2-oxopropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 644.79 g/mol, XLogP of 6.20, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-(2-oxopropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11273721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).