(4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine

C18H24N6O5S — CID 101385428

About (4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine

(4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine (PubChem CID 101385428) has the molecular formula C18H24N6O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is (4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine.

Molecular Properties

• Compound Name: (4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine
• PubChem CID: 101385428
• Molecular Formula: C18H24N6O5S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.15
• IUPAC Name: (4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine
• SMILES: COC1(C)O[C@H]2[C@H](OC1(C)OC)[C@@H](Sc1ccccc1)C(N=[N+]=[N-])O[C@@H]2CN=[N+]=[N-]
• InChI: InChI=1S/C18H24N6O5S/c1-17(25-3)18(2,26-4)29-14-13(28-17)12(10-21-23-19)27-16(22-24-20)15(14)30-11-8-6-5-7-9-11/h5-9,12-16H,10H2,1-4H3/t12-,13-,14+,15-,16?,17?,18?/m1/s1
• InChIKey: FDQUVKZANVRXBR-LDXWETMUSA-N
• XLogP: 4.00
• TPSA: 143.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine?

The IUPAC name of (4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine (CID 101385428) is (4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine.

What is the SMILES notation for (4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine?

The canonical SMILES for (4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine is COC1(C)O[C@H]2[C@H](OC1(C)OC)[C@@H](Sc1ccccc1)C(N=[N+]=[N-])O[C@@H]2CN=[N+]=[N-].

What is the InChIKey of (4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine?

The InChIKey is FDQUVKZANVRXBR-LDXWETMUSA-N. The full InChI is InChI=1S/C18H24N6O5S/c1-17(25-3)18(2,26-4)29-14-13(28-17)12(10-21-23-19)27-16(22-24-20)15(14)30-11-8-6-5-7-9-11/h5-9,12-16H,10H2,1-4H3/t12-,13-,14+,15-,16?,17?,18?/m1/s1.

What are the key properties of (4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine?

(4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine has a molecular weight of 436.49 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R,8R,8aS)-7-azido-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine is sourced from PubChem (CID 101385428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).