(2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol

C38H43NO6S — CID 44632451

About (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol

(2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol (PubChem CID 44632451) has the molecular formula C38H43NO6S and a molecular weight of 641.83 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol
• PubChem CID: 44632451
• Molecular Formula: C38H43NO6S
• Molecular Weight: 641.83 g/mol
• Exact Mass: 641.28
• IUPAC Name: (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol
• SMILES: CO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1N1CCCCC1
• InChI: InChI=1S/C38H43NO6S/c1-28-21-23-32(24-22-28)46(41,42)36-34(39-25-13-6-14-26-39)37(43-2)45-33(35(36)40)27-44-38(29-15-7-3-8-16-29,30-17-9-4-10-18-30)31-19-11-5-12-20-31/h3-5,7-12,15-24,33-37,40H,6,13-14,25-27H2,1-2H3/t33-,34-,35-,36-,37-/m1/s1
• InChIKey: NXPWCZUIVXXZAQ-LQHPVFTQSA-N
• XLogP: 5.73
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.83
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol?

The IUPAC name of (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol (CID 44632451) is (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol.

What is the SMILES notation for (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol?

The canonical SMILES for (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol is CO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1N1CCCCC1.

What is the InChIKey of (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol?

The InChIKey is NXPWCZUIVXXZAQ-LQHPVFTQSA-N. The full InChI is InChI=1S/C38H43NO6S/c1-28-21-23-32(24-22-28)46(41,42)36-34(39-25-13-6-14-26-39)37(43-2)45-33(35(36)40)27-44-38(29-15-7-3-8-16-29,30-17-9-4-10-18-30)31-19-11-5-12-20-31/h3-5,7-12,15-24,33-37,40H,6,13-14,25-27H2,1-2H3/t33-,34-,35-,36-,37-/m1/s1.

What are the key properties of (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol?

(2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol has a molecular weight of 641.83 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-2-(trityloxymethyl)oxan-3-ol is sourced from PubChem (CID 44632451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).