(6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C30H35N3O6Si — CID 91440035

About (6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 91440035) has the molecular formula C30H35N3O6Si and a molecular weight of 561.71 g/mol. Its IUPAC name is (6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

• Compound Name: (6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• PubChem CID: 91440035
• Molecular Formula: C30H35N3O6Si
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.23
• IUPAC Name: (6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• SMILES: COc1ccc(C2OCC3O[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(N=[N+]=[N-])[C@@H](O)[C@@H]3O2)cc1
• InChI: InChI=1S/C30H35N3O6Si/c1-30(2,3)40(22-11-7-5-8-12-22,23-13-9-6-10-14-23)39-29-25(32-33-31)26(34)27-24(37-29)19-36-28(38-27)20-15-17-21(35-4)18-16-20/h5-18,24-29,34H,19H2,1-4H3/t24?,25?,26-,27-,28?,29+/m1/s1
• InChIKey: PMAWNQFNVGUJLK-FADFNWDOSA-N
• XLogP: 4.45
• TPSA: 115.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The IUPAC name of (6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 91440035) is (6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

What is the SMILES notation for (6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The canonical SMILES for (6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is COc1ccc(C2OCC3O[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(N=[N+]=[N-])[C@@H](O)[C@@H]3O2)cc1.

What is the InChIKey of (6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The InChIKey is PMAWNQFNVGUJLK-FADFNWDOSA-N. The full InChI is InChI=1S/C30H35N3O6Si/c1-30(2,3)40(22-11-7-5-8-12-22,23-13-9-6-10-14-23)39-29-25(32-33-31)26(34)27-24(37-29)19-36-28(38-27)20-15-17-21(35-4)18-16-20/h5-18,24-29,34H,19H2,1-4H3/t24?,25?,26-,27-,28?,29+/m1/s1.

What are the key properties of (6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

(6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 561.71 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 91440035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).