[(4aR,6R,7S,8S,8aS)-8-acetylsulfanyl-6-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3S,4R,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-4-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C70H69NO17S — CID 101493938

About [(4aR,6R,7S,8S,8aS)-8-acetylsulfanyl-6-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3S,4R,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-4-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(4aR,6R,7S,8S,8aS)-8-acetylsulfanyl-6-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3S,4R,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-4-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 101493938) has the molecular formula C70H69NO17S and a molecular weight of 1228.38 g/mol. Its IUPAC name is [(4aR,6R,7S,8S,8aS)-8-acetylsulfanyl-6-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3S,4R,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-4-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [(4aR,6R,7S,8S,8aS)-8-acetylsulfanyl-6-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3S,4R,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-4-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 101493938
• Molecular Formula: C70H69NO17S
• Molecular Weight: 1228.38 g/mol
• Exact Mass: 1227.43
• IUPAC Name: [(4aR,6R,7S,8S,8aS)-8-acetylsulfanyl-6-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3S,4R,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-4-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2OC[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](SC(C)=O)C2OC(=O)c2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C70H69NO17S/c1-44(72)89-63-59-55(43-81-67(87-59)50-33-19-8-20-34-50)84-70(62(63)85-66(75)49-31-17-7-18-32-49)88-60-56(71-64(73)51-35-21-22-36-52(51)65(71)74)68(76-2)83-54(41-77-37-45-23-9-3-10-24-45)58(60)86-69-61(80-40-48-29-15-6-16-30-48)57(79-39-47-27-13-5-14-28-47)53(42-82-69)78-38-46-25-11-4-12-26-46/h3-36,53-63,67-70H,37-43H2,1-2H3/t53-,54-,55-,56-,57-,58-,59+,60-,61+,62?,63+,67?,68-,69+,70+/m1/s1
• InChIKey: DVMQGADUVJYDMD-SSOJRQHYSA-N
• XLogP: 9.84
• TPSA: 191.51 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.38
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4aR,6R,7S,8S,8aS)-8-acetylsulfanyl-6-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3S,4R,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-4-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 101493938) is [(4aR,6R,7S,8S,8aS)-8-acetylsulfanyl-6-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3S,4R,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-4-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

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

The canonical SMILES for [(4aR,6R,7S,8S,8aS)-8-acetylsulfanyl-6-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3S,4R,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-4-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2OC[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](SC(C)=O)C2OC(=O)c2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.

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

The InChIKey is DVMQGADUVJYDMD-SSOJRQHYSA-N. The full InChI is InChI=1S/C70H69NO17S/c1-44(72)89-63-59-55(43-81-67(87-59)50-33-19-8-20-34-50)84-70(62(63)85-66(75)49-31-17-7-18-32-49)88-60-56(71-64(73)51-35-21-22-36-52(51)65(71)74)68(76-2)83-54(41-77-37-45-23-9-3-10-24-45)58(60)86-69-61(80-40-48-29-15-6-16-30-48)57(79-39-47-27-13-5-14-28-47)53(42-82-69)78-38-46-25-11-4-12-26-46/h3-36,53-63,67-70H,37-43H2,1-2H3/t53-,54-,55-,56-,57-,58-,59+,60-,61+,62?,63+,67?,68-,69+,70+/m1/s1.

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

[(4aR,6R,7S,8S,8aS)-8-acetylsulfanyl-6-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3S,4R,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-4-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 1228.38 g/mol, XLogP of 9.84, 23 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7S,8S,8aS)-8-acetylsulfanyl-6-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3S,4R,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-4-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 101493938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).