(2S,4aR,6R,7S,8S,8aS)-8-azido-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile

C28H25IN4O4S — CID 16742319

About (2S,4aR,6R,7S,8S,8aS)-8-azido-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile

(2S,4aR,6R,7S,8S,8aS)-8-azido-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile (PubChem CID 16742319) has the molecular formula C28H25IN4O4S and a molecular weight of 640.50 g/mol. Its IUPAC name is (2S,4aR,6R,7S,8S,8aS)-8-azido-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S,4aR,6R,7S,8S,8aS)-8-azido-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
• PubChem CID: 16742319
• Molecular Formula: C28H25IN4O4S
• Molecular Weight: 640.50 g/mol
• Exact Mass: 640.06
• IUPAC Name: (2S,4aR,6R,7S,8S,8aS)-8-azido-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
• SMILES: N#C[C@@]1(Cc2ccccc2I)OC[C@H]2O[C@H](Sc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])[C@@H]2O1
• InChI: InChI=1S/C28H25IN4O4S/c29-22-14-8-7-11-20(22)15-28(18-30)35-17-23-25(37-28)24(32-33-31)26(34-16-19-9-3-1-4-10-19)27(36-23)38-21-12-5-2-6-13-21/h1-14,23-27H,15-17H2/t23-,24+,25-,26+,27-,28+/m1/s1
• InChIKey: GGBGKPQZRLEOOZ-JABWBWSPSA-N
• XLogP: 6.25
• TPSA: 109.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.50
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4aR,6R,7S,8S,8aS)-8-azido-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile (CID 16742319) is (2S,4aR,6R,7S,8S,8aS)-8-azido-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile.

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

The canonical SMILES for (2S,4aR,6R,7S,8S,8aS)-8-azido-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile is N#C[C@@]1(Cc2ccccc2I)OC[C@H]2O[C@H](Sc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](N=[N+]=[N-])[C@@H]2O1.

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

The InChIKey is GGBGKPQZRLEOOZ-JABWBWSPSA-N. The full InChI is InChI=1S/C28H25IN4O4S/c29-22-14-8-7-11-20(22)15-28(18-30)35-17-23-25(37-28)24(32-33-31)26(34-16-19-9-3-1-4-10-19)27(36-23)38-21-12-5-2-6-13-21/h1-14,23-27H,15-17H2/t23-,24+,25-,26+,27-,28+/m1/s1.

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

(2S,4aR,6R,7S,8S,8aS)-8-azido-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile has a molecular weight of 640.50 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,6R,7S,8S,8aS)-8-azido-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile is sourced from PubChem (CID 16742319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).