2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

C40H46N4O12 — CID 102171626

About 2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 102171626) has the molecular formula C40H46N4O12 and a molecular weight of 774.82 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
• PubChem CID: 102171626
• Molecular Formula: C40H46N4O12
• Molecular Weight: 774.82 g/mol
• Exact Mass: 774.31
• IUPAC Name: 2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
• SMILES: [N-]=[N+]=NCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C40H46N4O12/c41-43-42-19-11-1-2-12-20-51-39-30(44-36(48)26-17-9-10-18-27(26)37(44)49)31(45)34(28(53-39)22-50-21-24-13-5-3-6-14-24)56-40-33(47)32(46)35-29(54-40)23-52-38(55-35)25-15-7-4-8-16-25/h3-10,13-18,28-35,38-40,45-47H,1-2,11-12,19-23H2/t28-,29-,30-,31-,32-,33-,34-,35+,38?,39-,40+/m1/s1
• InChIKey: ZQNZDYBVFJXJNX-LIXAHFPXSA-N
• XLogP: 3.79
• TPSA: 211.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.82
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 102171626) is 2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is [N-]=[N+]=NCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The InChIKey is ZQNZDYBVFJXJNX-LIXAHFPXSA-N. The full InChI is InChI=1S/C40H46N4O12/c41-43-42-19-11-1-2-12-20-51-39-30(44-36(48)26-17-9-10-18-27(26)37(44)49)31(45)34(28(53-39)22-50-21-24-13-5-3-6-14-24)56-40-33(47)32(46)35-29(54-40)23-52-38(55-35)25-15-7-4-8-16-25/h3-10,13-18,28-35,38-40,45-47H,1-2,11-12,19-23H2/t28-,29-,30-,31-,32-,33-,34-,35+,38?,39-,40+/m1/s1.

What are the key properties of 2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 774.82 g/mol, XLogP of 3.79, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 102171626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).