(1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one

C41H51N3O10Si — CID 11147102

About (1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one

(1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one (PubChem CID 11147102) has the molecular formula C41H51N3O10Si and a molecular weight of 773.96 g/mol. Its IUPAC name is (1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one.

Molecular Properties

• Compound Name: (1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one
• PubChem CID: 11147102
• Molecular Formula: C41H51N3O10Si
• Molecular Weight: 773.96 g/mol
• Exact Mass: 773.33
• IUPAC Name: (1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one
• SMILES: CC(C)C(C)(C)[Si](C)(C)O[C@H]1O[C@H]2C(=O)O[C@@H]1[C@@H](OCc1ccccc1)[C@@H]2OC1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C41H51N3O10Si/c1-25(2)41(3,4)55(5,6)54-40-36-33(47-23-27-18-12-8-13-19-27)34(35(53-40)37(45)50-36)52-39-30(43-44-42)32(46-22-26-16-10-7-11-17-26)31-29(49-39)24-48-38(51-31)28-20-14-9-15-21-28/h7-21,25,29-36,38-40H,22-24H2,1-6H3/t29-,30-,31-,32-,33+,34+,35-,36-,38-,39?,40-/m1/s1
• InChIKey: NPCJCVRFSQRXGE-JACNOCJWSA-N
• XLogP: 7.37
• TPSA: 148.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.96
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 (1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one?

The IUPAC name of (1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one (CID 11147102) is (1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one.

What is the SMILES notation for (1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one?

The canonical SMILES for (1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one is CC(C)C(C)(C)[Si](C)(C)O[C@H]1O[C@H]2C(=O)O[C@@H]1[C@@H](OCc1ccccc1)[C@@H]2OC1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].

What is the InChIKey of (1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one?

The InChIKey is NPCJCVRFSQRXGE-JACNOCJWSA-N. The full InChI is InChI=1S/C41H51N3O10Si/c1-25(2)41(3,4)55(5,6)54-40-36-33(47-23-27-18-12-8-13-19-27)34(35(53-40)37(45)50-36)52-39-30(43-44-42)32(46-22-26-16-10-7-11-17-26)31-29(49-39)24-48-38(51-31)28-20-14-9-15-21-28/h7-21,25,29-36,38-40H,22-24H2,1-6H3/t29-,30-,31-,32-,33+,34+,35-,36-,38-,39?,40-/m1/s1.

What are the key properties of (1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one?

(1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one has a molecular weight of 773.96 g/mol, XLogP of 7.37, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6R,7S,8S)-8-[[(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 11147102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).