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

C42H44N2O16 — CID 102381876

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

[(2R,3S,4R,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-acetamido-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 102381876) has the molecular formula C42H44N2O16 and a molecular weight of 832.81 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-acetamido-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-acetamido-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• PubChem CID: 102381876
• Molecular Formula: C42H44N2O16
• Molecular Weight: 832.81 g/mol
• Exact Mass: 832.27
• IUPAC Name: [(2R,3S,4R,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-acetamido-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• SMILES: COc1ccc(O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)[C@H]2NC(C)=O)cc1
• InChI: InChI=1S/C42H44N2O16/c1-21(45)43-32-36(34-31(20-53-40(59-34)25-11-7-6-8-12-25)57-41(32)56-27-17-15-26(51-5)16-18-27)60-42-33(44-38(49)28-13-9-10-14-29(28)39(44)50)37(55-24(4)48)35(54-23(3)47)30(58-42)19-52-22(2)46/h6-18,30-37,40-42H,19-20H2,1-5H3,(H,43,45)/t30-,31-,32-,33-,34-,35-,36-,37-,40?,41-,42+/m1/s1
• InChIKey: JGPYEPPQMRNCJP-SFKYDOSPSA-N
• XLogP: 2.62
• TPSA: 209.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.81
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of [(2R,3S,4R,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-acetamido-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 102381876) is [(2R,3S,4R,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-acetamido-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-acetamido-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is COc1ccc(O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)[C@H]2NC(C)=O)cc1.

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

The InChIKey is JGPYEPPQMRNCJP-SFKYDOSPSA-N. The full InChI is InChI=1S/C42H44N2O16/c1-21(45)43-32-36(34-31(20-53-40(59-34)25-11-7-6-8-12-25)57-41(32)56-27-17-15-26(51-5)16-18-27)60-42-33(44-38(49)28-13-9-10-14-29(28)39(44)50)37(55-24(4)48)35(54-23(3)47)30(58-42)19-52-22(2)46/h6-18,30-37,40-42H,19-20H2,1-5H3,(H,43,45)/t30-,31-,32-,33-,34-,35-,36-,37-,40?,41-,42+/m1/s1.

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

[(2R,3S,4R,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-acetamido-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 832.81 g/mol, XLogP of 2.62, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-acetamido-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102381876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).