[(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

C29H33N3O9 — CID 122532646

About [(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

[(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 122532646) has the molecular formula C29H33N3O9 and a molecular weight of 567.60 g/mol. Its IUPAC name is [(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
• PubChem CID: 122532646
• Molecular Formula: C29H33N3O9
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.22
• IUPAC Name: [(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1C(N=[N+]=[N-])[C@@H]2OCC(O2)[C@H]1O[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](C)C1OCc1ccccc1
• InChI: InChI=1S/C29H33N3O9/c1-16-23-20(14-35-27(40-23)19-11-7-4-8-12-19)39-29(24(16)34-13-18-9-5-3-6-10-18)41-25-21-15-36-28(38-21)22(31-32-30)26(25)37-17(2)33/h3-12,16,20-29H,13-15H2,1-2H3/t16-,20?,21?,22?,23-,24?,25+,26-,27?,28+,29-/m0/s1
• InChIKey: SHBBCBRECPPUPW-VJHXXSEOSA-N
• XLogP: 3.80
• TPSA: 139.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?

The IUPAC name of [(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (CID 122532646) is [(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?

The canonical SMILES for [(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)O[C@H]1C(N=[N+]=[N-])[C@@H]2OCC(O2)[C@H]1O[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](C)C1OCc1ccccc1.

What is the InChIKey of [(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?

The InChIKey is SHBBCBRECPPUPW-VJHXXSEOSA-N. The full InChI is InChI=1S/C29H33N3O9/c1-16-23-20(14-35-27(40-23)19-11-7-4-8-12-19)39-29(24(16)34-13-18-9-5-3-6-10-18)41-25-21-15-36-28(38-21)22(31-32-30)26(25)37-17(2)33/h3-12,16,20-29H,13-15H2,1-2H3/t16-,20?,21?,22?,23-,24?,25+,26-,27?,28+,29-/m0/s1.

What are the key properties of [(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?

[(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 567.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 122532646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).