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

C59H55NO13 — CID 170160562

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

2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 170160562) has the molecular formula C59H55NO13 and a molecular weight of 986.08 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
• PubChem CID: 170160562
• Molecular Formula: C59H55NO13
• Molecular Weight: 986.08 g/mol
• Exact Mass: 985.37
• IUPAC Name: 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
• SMILES: COc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OCc4ccc5ccccc5c4)[C@@H]3O)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C59H55NO13/c1-64-43-27-29-44(30-28-43)69-58-49(60-55(62)45-23-13-14-24-46(45)56(60)63)53(66-33-38-17-7-3-8-18-38)51(47(70-58)35-65-32-37-15-5-2-6-16-37)73-59-50(61)54(67-34-39-25-26-40-19-11-12-22-42(40)31-39)52-48(71-59)36-68-57(72-52)41-20-9-4-10-21-41/h2-31,47-54,57-59,61H,32-36H2,1H3/t47-,48-,49-,50+,51-,52-,53-,54-,57?,58-,59+/m1/s1
• InChIKey: WPBQTMPVGFJYRW-BKZMJKCJSA-N
• XLogP: 8.59
• TPSA: 149.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.08
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 170160562) is 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is COc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OCc4ccc5ccccc5c4)[C@@H]3O)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1.

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

The InChIKey is WPBQTMPVGFJYRW-BKZMJKCJSA-N. The full InChI is InChI=1S/C59H55NO13/c1-64-43-27-29-44(30-28-43)69-58-49(60-55(62)45-23-13-14-24-46(45)56(60)63)53(66-33-38-17-7-3-8-18-38)51(47(70-58)35-65-32-37-15-5-2-6-16-37)73-59-50(61)54(67-34-39-25-26-40-19-11-12-22-42(40)31-39)52-48(71-59)36-68-57(72-52)41-20-9-4-10-21-41/h2-31,47-54,57-59,61H,32-36H2,1H3/t47-,48-,49-,50+,51-,52-,53-,54-,57?,58-,59+/m1/s1.

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

2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 986.08 g/mol, XLogP of 8.59, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 170160562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).