[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate

C50H51NO14 — CID 16751641

About [(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate

[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate (PubChem CID 16751641) has the molecular formula C50H51NO14 and a molecular weight of 889.95 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate
• PubChem CID: 16751641
• Molecular Formula: C50H51NO14
• Molecular Weight: 889.95 g/mol
• Exact Mass: 889.33
• IUPAC Name: [(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate
• SMILES: COc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OCc4ccccc4)[C@@H]3OC(C)=O)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C50H51NO14/c1-31(53)61-46-45(60-29-34-18-10-5-11-19-34)42(54)39(26-52)63-50(46)65-43-40(30-58-27-32-14-6-3-7-15-32)64-49(62-36-24-22-35(57-2)23-25-36)41(44(43)59-28-33-16-8-4-9-17-33)51-47(55)37-20-12-13-21-38(37)48(51)56/h3-25,39-46,49-50,52,54H,26-30H2,1-2H3/t39-,40-,41-,42-,43-,44-,45+,46+,49-,50+/m1/s1
• InChIKey: WUVPYXQAMQZBHE-SJLQMSMPSA-N
• XLogP: 5.25
• TPSA: 177.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.95
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate?

The IUPAC name of [(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate (CID 16751641) is [(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate is COc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OCc4ccccc4)[C@@H]3OC(C)=O)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of [(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate?

The InChIKey is WUVPYXQAMQZBHE-SJLQMSMPSA-N. The full InChI is InChI=1S/C50H51NO14/c1-31(53)61-46-45(60-29-34-18-10-5-11-19-34)42(54)39(26-52)63-50(46)65-43-40(30-58-27-32-14-6-3-7-15-32)64-49(62-36-24-22-35(57-2)23-25-36)41(44(43)59-28-33-16-8-4-9-17-33)51-47(55)37-20-12-13-21-38(37)48(51)56/h3-25,39-46,49-50,52,54H,26-30H2,1-2H3/t39-,40-,41-,42-,43-,44-,45+,46+,49-,50+/m1/s1.

What are the key properties of [(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate?

[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 889.95 g/mol, XLogP of 5.25, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 16751641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).