2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane

C64H76O11SSi — CID 52936643

About 2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane

2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane (PubChem CID 52936643) has the molecular formula C64H76O11SSi and a molecular weight of 1081.45 g/mol. Its IUPAC name is 2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: 2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane
• PubChem CID: 52936643
• Molecular Formula: C64H76O11SSi
• Molecular Weight: 1081.45 g/mol
• Exact Mass: 1080.49
• IUPAC Name: 2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane
• SMILES: COc1ccc([C@@H]2OC[C@H]3O[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](O[C@H]4C[C@H]5O[C@@H](CCOCc6ccccc6)[C@H](OCc6ccccc6)C[C@@H]5O[C@@H]4C[S@](=O)c4ccc(C)cc4)C[C@@H]3O2)cc1
• InChI: InChI=1S/C64H76O11SSi/c1-45-26-32-50(33-27-45)76(65)44-62-60(40-58-57(74-62)38-55(68-42-47-20-12-7-13-21-47)53(71-58)34-36-67-41-46-18-10-6-11-19-46)73-56-39-59-61(43-69-63(75-59)48-28-30-49(66-5)31-29-48)72-54(56)35-37-70-77(64(2,3)4,51-22-14-8-15-23-51)52-24-16-9-17-25-52/h6-33,53-63H,34-44H2,1-5H3/t53-,54-,55+,56+,57-,58+,59-,60-,61+,62+,63+,76-/m0/s1
• InChIKey: GYLCHZQNCOFPPT-IBKTXGNLSA-N
• XLogP: 10.61
• TPSA: 109.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.45
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane?

The IUPAC name of 2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane (CID 52936643) is 2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane.

What is the SMILES notation for 2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane?

The canonical SMILES for 2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane is COc1ccc([C@@H]2OC[C@H]3O[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](O[C@H]4C[C@H]5O[C@@H](CCOCc6ccccc6)[C@H](OCc6ccccc6)C[C@@H]5O[C@@H]4C[S@](=O)c4ccc(C)cc4)C[C@@H]3O2)cc1.

What is the InChIKey of 2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane?

The InChIKey is GYLCHZQNCOFPPT-IBKTXGNLSA-N. The full InChI is InChI=1S/C64H76O11SSi/c1-45-26-32-50(33-27-45)76(65)44-62-60(40-58-57(74-62)38-55(68-42-47-20-12-7-13-21-47)53(71-58)34-36-67-41-46-18-10-6-11-19-46)73-56-39-59-61(43-69-63(75-59)48-28-30-49(66-5)31-29-48)72-54(56)35-37-70-77(64(2,3)4,51-22-14-8-15-23-51)52-24-16-9-17-25-52/h6-33,53-63H,34-44H2,1-5H3/t53-,54-,55+,56+,57-,58+,59-,60-,61+,62+,63+,76-/m0/s1.

What are the key properties of 2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane?

2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane has a molecular weight of 1081.45 g/mol, XLogP of 10.61, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR,6S,7R,8aS)-7-[[(2S,3S,4aR,6S,7R,8aS)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-7-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]oxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 52936643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).