[(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C62H51NO16 — CID 10866044

About [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 10866044) has the molecular formula C62H51NO16 and a molecular weight of 1066.08 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 10866044
• Molecular Formula: C62H51NO16
• Molecular Weight: 1066.08 g/mol
• Exact Mass: 1065.32
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](O[C@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](OCc3ccccc3)[C@@H]2N2C(=O)c3ccccc3C2=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C62H51NO16/c64-54-44-33-19-20-34-45(44)55(65)63(54)48-51(49-47(37-72-60(78-49)43-31-17-6-18-32-43)73-61(48)71-35-38-21-7-1-8-22-38)79-62-53(77-59(69)42-29-15-5-16-30-42)52(76-58(68)41-27-13-4-14-28-41)50(75-57(67)40-25-11-3-12-26-40)46(74-62)36-70-56(66)39-23-9-2-10-24-39/h1-34,46-53,60-62H,35-37H2/t46-,47-,48-,49-,50+,51-,52+,53-,60-,61-,62+/m1/s1
• InChIKey: QLEBOTBJYWIXDX-NJILZEBCSA-N
• XLogP: 8.35
• TPSA: 197.96 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.08
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 10866044) is [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](O[C@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](OCc3ccccc3)[C@@H]2N2C(=O)c3ccccc3C2=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is QLEBOTBJYWIXDX-NJILZEBCSA-N. The full InChI is InChI=1S/C62H51NO16/c64-54-44-33-19-20-34-45(44)55(65)63(54)48-51(49-47(37-72-60(78-49)43-31-17-6-18-32-43)73-61(48)71-35-38-21-7-1-8-22-38)79-62-53(77-59(69)42-29-15-5-16-30-42)52(76-58(68)41-27-13-4-14-28-41)50(75-57(67)40-25-11-3-12-26-40)46(74-62)36-70-56(66)39-23-9-2-10-24-39/h1-34,46-53,60-62H,35-37H2/t46-,47-,48-,49-,50+,51-,52+,53-,60-,61-,62+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 1066.08 g/mol, XLogP of 8.35, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 10866044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).