(2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-(propan-2-ylamino)-2-(trityloxymethyl)oxan-3-ol

C36H41NO6S — CID 44632449

About (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-(propan-2-ylamino)-2-(trityloxymethyl)oxan-3-ol

(2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-(propan-2-ylamino)-2-(trityloxymethyl)oxan-3-ol (PubChem CID 44632449) has the molecular formula C36H41NO6S and a molecular weight of 615.79 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-(propan-2-ylamino)-2-(trityloxymethyl)oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-(propan-2-ylamino)-2-(trityloxymethyl)oxan-3-ol
• PubChem CID: 44632449
• Molecular Formula: C36H41NO6S
• Molecular Weight: 615.79 g/mol
• Exact Mass: 615.27
• IUPAC Name: (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-(propan-2-ylamino)-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]1NC(C)C
• InChI: InChI=1S/C36H41NO6S/c1-25(2)37-32-34(44(39,40)30-22-20-26(3)21-23-30)33(38)31(43-35(32)41-4)24-42-36(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-23,25,31-35,37-38H,24H2,1-4H3/t31-,32-,33-,34-,35-/m1/s1
• InChIKey: XBUZAULZBAOIKV-ZQPTVKGJSA-N
• XLogP: 5.24
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.79
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
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-(propan-2-ylamino)-2-(trityloxymethyl)oxan-3-ol?

The IUPAC name of (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-(propan-2-ylamino)-2-(trityloxymethyl)oxan-3-ol (CID 44632449) is (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-(propan-2-ylamino)-2-(trityloxymethyl)oxan-3-ol.

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

The canonical SMILES for (2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-(propan-2-ylamino)-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]1NC(C)C.

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

The InChIKey is XBUZAULZBAOIKV-ZQPTVKGJSA-N. The full InChI is InChI=1S/C36H41NO6S/c1-25(2)37-32-34(44(39,40)30-22-20-26(3)21-23-30)33(38)31(43-35(32)41-4)24-42-36(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-23,25,31-35,37-38H,24H2,1-4H3/t31-,32-,33-,34-,35-/m1/s1.

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

(2R,3R,4R,5S,6R)-6-methoxy-4-(4-methylphenyl)sulfonyl-5-(propan-2-ylamino)-2-(trityloxymethyl)oxan-3-ol has a molecular weight of 615.79 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 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-(propan-2-ylamino)-2-(trityloxymethyl)oxan-3-ol is sourced from PubChem (CID 44632449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).