(2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol

C48H50N4O12 — CID 10748208

About (2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol

(2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol (PubChem CID 10748208) has the molecular formula C48H50N4O12 and a molecular weight of 874.94 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol
• PubChem CID: 10748208
• Molecular Formula: C48H50N4O12
• Molecular Weight: 874.94 g/mol
• Exact Mass: 874.34
• IUPAC Name: (2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol
• SMILES: [N-]=[N+]=N[C@@H]1[C@H](OCCc2ccc([N+](=O)[O-])cc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@]1(COCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O
• InChI: InChI=1S/C48H50N4O12/c49-51-50-41-44(42-39(31-60-46(62-42)37-19-11-4-12-20-37)61-47(41)58-26-25-33-21-23-38(24-22-33)52(54)55)64-48(32-57-28-35-15-7-2-8-16-35)45(53)43(59-29-36-17-9-3-10-18-36)40(63-48)30-56-27-34-13-5-1-6-14-34/h1-24,39-47,53H,25-32H2/t39-,40-,41+,42-,43-,44-,45+,46-,47-,48+/m1/s1
• InChIKey: MHDGKAZHLNCCBB-AKVAFFJDSA-N
• XLogP: 7.53
• TPSA: 195.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.94
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol?

The IUPAC name of (2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol (CID 10748208) is (2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol.

What is the SMILES notation for (2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol?

The canonical SMILES for (2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol is [N-]=[N+]=N[C@@H]1[C@H](OCCc2ccc([N+](=O)[O-])cc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@]1(COCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol?

The InChIKey is MHDGKAZHLNCCBB-AKVAFFJDSA-N. The full InChI is InChI=1S/C48H50N4O12/c49-51-50-41-44(42-39(31-60-46(62-42)37-19-11-4-12-20-37)61-47(41)58-26-25-33-21-23-38(24-22-33)52(54)55)64-48(32-57-28-35-15-7-2-8-16-35)45(53)43(59-29-36-17-9-3-10-18-36)40(63-48)30-56-27-34-13-5-1-6-14-34/h1-24,39-47,53H,25-32H2/t39-,40-,41+,42-,43-,44-,45+,46-,47-,48+/m1/s1.

What are the key properties of (2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol?

(2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol has a molecular weight of 874.94 g/mol, XLogP of 7.53, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-6-[2-(4-nitrophenyl)ethoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-phenylmethoxy-2,5-bis(phenylmethoxymethyl)oxolan-3-ol is sourced from PubChem (CID 10748208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).