(2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C39H35N3O4S — CID 134883213

About (2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 134883213) has the molecular formula C39H35N3O4S and a molecular weight of 641.79 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 134883213
• Molecular Formula: C39H35N3O4S
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.23
• IUPAC Name: (2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: [N-]=[N+]=N[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1SC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H35N3O4S/c40-42-41-37-36(47-39(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32)35(43-26-28-16-6-1-7-17-28)34-33(45-37)27-44-38(46-34)29-18-8-2-9-19-29/h1-25,33-38H,26-27H2/t33-,34-,35+,36+,37+,38-/m1/s1
• InChIKey: DUFWWZILVQUYJM-JVZUUUMSSA-N
• XLogP: 8.82
• TPSA: 85.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 134883213) is (2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is [N-]=[N+]=N[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1SC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is DUFWWZILVQUYJM-JVZUUUMSSA-N. The full InChI is InChI=1S/C39H35N3O4S/c40-42-41-37-36(47-39(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32)35(43-26-28-16-6-1-7-17-28)34-33(45-37)27-44-38(46-34)29-18-8-2-9-19-29/h1-25,33-38H,26-27H2/t33-,34-,35+,36+,37+,38-/m1/s1.

What are the key properties of (2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 641.79 g/mol, XLogP of 8.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6S,7S,8S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-tritylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 134883213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).