[(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate

C62H70N2O16 — CID 10606165

About [(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate

[(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 10606165) has the molecular formula C62H70N2O16 and a molecular weight of 1099.24 g/mol. Its IUPAC name is [(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 10606165
• Molecular Formula: C62H70N2O16
• Molecular Weight: 1099.24 g/mol
• Exact Mass: 1098.47
• IUPAC Name: [(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate
• SMILES: CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O[C@@H]3O[C@H](C)[C@@H](OCc4ccccc4)C[C@H]3OC(=O)C(C)(C)C)[C@H]2NC(C)=O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C62H70N2O16/c1-37-45(71-33-40-23-13-8-14-24-40)31-46(77-61(68)62(3,4)5)58(74-37)80-53-49(63-38(2)65)59(75-48-36-73-57(78-51(48)53)42-27-17-10-18-28-42)79-52-47(35-70-32-39-21-11-7-12-22-39)76-60(69-6)50(54(52)72-34-41-25-15-9-16-26-41)64-55(66)43-29-19-20-30-44(43)56(64)67/h7-30,37,45-54,57-60H,31-36H2,1-6H3,(H,63,65)/t37-,45+,46-,47-,48-,49-,50-,51+,52-,53-,54-,57+,58+,59+,60-/m1/s1
• InChIKey: WLHAMCYMWVJNIZ-NRIIIWGRSA-N
• XLogP: 7.62
• TPSA: 194.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.24
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate (CID 10606165) is [(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate is CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O[C@@H]3O[C@H](C)[C@@H](OCc4ccccc4)C[C@H]3OC(=O)C(C)(C)C)[C@H]2NC(C)=O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate?

The InChIKey is WLHAMCYMWVJNIZ-NRIIIWGRSA-N. The full InChI is InChI=1S/C62H70N2O16/c1-37-45(71-33-40-23-13-8-14-24-40)31-46(77-61(68)62(3,4)5)58(74-37)80-53-49(63-38(2)65)59(75-48-36-73-57(78-51(48)53)42-27-17-10-18-28-42)79-52-47(35-70-32-39-21-11-7-12-22-39)76-60(69-6)50(54(52)72-34-41-25-15-9-16-26-41)64-55(66)43-29-19-20-30-44(43)56(64)67/h7-30,37,45-54,57-60H,31-36H2,1-6H3,(H,63,65)/t37-,45+,46-,47-,48-,49-,50-,51+,52-,53-,54-,57+,58+,59+,60-/m1/s1.

What are the key properties of [(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate?

[(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 1099.24 g/mol, XLogP of 7.62, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5S,6R)-2-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-methyl-5-phenylmethoxyoxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10606165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).