[(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate

C84H93NO20Si — CID 102414199

About [(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate

[(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 102414199) has the molecular formula C84H93NO20Si and a molecular weight of 1464.74 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
• PubChem CID: 102414199
• Molecular Formula: C84H93NO20Si
• Molecular Weight: 1464.74 g/mol
• Exact Mass: 1463.61
• IUPAC Name: [(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
• SMILES: COc1ccc(COC[C@H]2O[C@@H](OC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O[C@@H]3O[C@H](COCc4ccc(OC)cc4)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C84H93NO20Si/c1-84(2,3)106(7,8)105-71-66(52-93-47-58-40-44-62(90-5)45-41-58)100-83(76(101-79(88)59-32-20-12-21-33-59)74(71)95-49-55-28-16-10-17-29-55)104-72-68(85-77(86)63-36-24-25-37-64(63)78(85)87)81(98-67-53-97-80(102-69(67)72)60-34-22-13-23-35-60)103-70-65(51-92-46-57-38-42-61(89-4)43-39-57)99-82(91-6)75(96-50-56-30-18-11-19-31-56)73(70)94-48-54-26-14-9-15-27-54/h9-45,65-76,80-83H,46-53H2,1-8H3/t65-,66-,67-,68-,69+,70-,71-,72-,73+,74+,75-,76-,80?,81+,82-,83+/m1/s1
• InChIKey: QBIWRIFZEWHIAI-VUPHMJHPSA-N
• XLogP: 13.18
• TPSA: 211.36 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.74
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate (CID 102414199) is [(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate is COc1ccc(COC[C@H]2O[C@@H](OC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O[C@@H]3O[C@H](COCc4ccc(OC)cc4)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of [(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate?

The InChIKey is QBIWRIFZEWHIAI-VUPHMJHPSA-N. The full InChI is InChI=1S/C84H93NO20Si/c1-84(2,3)106(7,8)105-71-66(52-93-47-58-40-44-62(90-5)45-41-58)100-83(76(101-79(88)59-32-20-12-21-33-59)74(71)95-49-55-28-16-10-17-29-55)104-72-68(85-77(86)63-36-24-25-37-64(63)78(85)87)81(98-67-53-97-80(102-69(67)72)60-34-22-13-23-35-60)103-70-65(51-92-46-57-38-42-61(89-4)43-39-57)99-82(91-6)75(96-50-56-30-18-11-19-31-56)73(70)94-48-54-26-14-9-15-27-54/h9-45,65-76,80-83H,46-53H2,1-8H3/t65-,66-,67-,68-,69+,70-,71-,72-,73+,74+,75-,76-,80?,81+,82-,83+/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate?

[(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 1464.74 g/mol, XLogP of 13.18, 30 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 102414199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).