[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

C94H97NO26 — CID 102396029

About [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 102396029) has the molecular formula C94H97NO26 and a molecular weight of 1656.79 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
• PubChem CID: 102396029
• Molecular Formula: C94H97NO26
• Molecular Weight: 1656.79 g/mol
• Exact Mass: 1655.63
• IUPAC Name: [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
• SMILES: COc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OC(C)=O)[C@H](O[C@@H]4O[C@H](COCc5ccccc5)[C@@H](O[C@@H]5O[C@@H]6COC(c7ccccc7)O[C@@H]6[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@H](O)[C@H]4N4C(=O)c5ccccc5C4=O)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
• InChI: InChI=1S/C94H97NO26/c1-58(96)110-80-74(56-105-50-63-32-16-7-17-33-63)116-93(120-79-73(55-104-49-62-30-14-6-15-31-62)115-92(113-69-46-44-68(102-4)45-47-69)85(107-52-65-36-20-9-21-37-65)82(79)106-51-64-34-18-8-19-35-64)86(108-53-66-38-22-10-23-39-66)83(80)121-91-76(95-88(100)70-42-26-27-43-71(70)89(95)101)77(99)78(72(114-91)54-103-48-61-28-12-5-13-29-61)118-94-87(112-60(3)98)84(111-59(2)97)81-75(117-94)57-109-90(119-81)67-40-24-11-25-41-67/h5-47,72-87,90-94,99H,48-57H2,1-4H3/t72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,85-,86-,87-,90?,91+,92-,93+,94+/m1/s1
• InChIKey: SPISDWGVQHCUFW-QLKGLTAKSA-N
• XLogP: 11.47
• TPSA: 293.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.79
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

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,6S)-4-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 102396029) is [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

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

The canonical SMILES for [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is COc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OC(C)=O)[C@H](O[C@@H]4O[C@H](COCc5ccccc5)[C@@H](O[C@@H]5O[C@@H]6COC(c7ccccc7)O[C@@H]6[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@H](O)[C@H]4N4C(=O)c5ccccc5C4=O)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?

The InChIKey is SPISDWGVQHCUFW-QLKGLTAKSA-N. The full InChI is InChI=1S/C94H97NO26/c1-58(96)110-80-74(56-105-50-63-32-16-7-17-33-63)116-93(120-79-73(55-104-49-62-30-14-6-15-31-62)115-92(113-69-46-44-68(102-4)45-47-69)85(107-52-65-36-20-9-21-37-65)82(79)106-51-64-34-18-8-19-35-64)86(108-53-66-38-22-10-23-39-66)83(80)121-91-76(95-88(100)70-42-26-27-43-71(70)89(95)101)77(99)78(72(114-91)54-103-48-61-28-12-5-13-29-61)118-94-87(112-60(3)98)84(111-59(2)97)81-75(117-94)57-109-90(119-81)67-40-24-11-25-41-67/h5-47,72-87,90-94,99H,48-57H2,1-4H3/t72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,85-,86-,87-,90?,91+,92-,93+,94+/m1/s1.

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

[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 1656.79 g/mol, XLogP of 11.47, 35 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 102396029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).