benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate

C51H54O13 — CID 11954821

About benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate

benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate (PubChem CID 11954821) has the molecular formula C51H54O13 and a molecular weight of 874.98 g/mol. Its IUPAC name is benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate
• PubChem CID: 11954821
• Molecular Formula: C51H54O13
• Molecular Weight: 874.98 g/mol
• Exact Mass: 874.36
• IUPAC Name: benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate
• SMILES: CC1(C)OC[C@H]([C@@H]2O[C@@H](O[C@H]3[C@H]4O[C@@H](c5ccccc5)OC[C@H]4O[C@@H](OCc4ccccc4C(=O)OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)O1
• InChI: InChI=1S/C51H54O13/c1-51(2)59-32-40(64-51)43-44(54-27-33-17-7-3-8-18-33)41(52)49(62-43)63-45-42-39(31-58-48(61-42)36-23-13-6-14-24-36)60-50(46(45)55-28-34-19-9-4-10-20-34)57-30-37-25-15-16-26-38(37)47(53)56-29-35-21-11-5-12-22-35/h3-26,39-46,48-50,52H,27-32H2,1-2H3/t39-,40-,41-,42+,43+,44-,45+,46-,48+,49+,50-/m1/s1
• InChIKey: IWUCPPJKMKKHTM-CTDCIKHXSA-N
• XLogP: 7.19
• TPSA: 138.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.98
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate?

The IUPAC name of benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate (CID 11954821) is benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate.

What is the SMILES notation for benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate?

The canonical SMILES for benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate is CC1(C)OC[C@H]([C@@H]2O[C@@H](O[C@H]3[C@H]4O[C@@H](c5ccccc5)OC[C@H]4O[C@@H](OCc4ccccc4C(=O)OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)O1.

What is the InChIKey of benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate?

The InChIKey is IWUCPPJKMKKHTM-CTDCIKHXSA-N. The full InChI is InChI=1S/C51H54O13/c1-51(2)59-32-40(64-51)43-44(54-27-33-17-7-3-8-18-33)41(52)49(62-43)63-45-42-39(31-58-48(61-42)36-23-13-6-14-24-36)60-50(46(45)55-28-34-19-9-4-10-20-34)57-30-37-25-15-16-26-38(37)47(53)56-29-35-21-11-5-12-22-35/h3-26,39-46,48-50,52H,27-32H2,1-2H3/t39-,40-,41-,42+,43+,44-,45+,46-,48+,49+,50-/m1/s1.

What are the key properties of benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate?

benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate has a molecular weight of 874.98 g/mol, XLogP of 7.19, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate is sourced from PubChem (CID 11954821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).