2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

C28H33NO10 — CID 4965567

About 2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 4965567) has the molecular formula C28H33NO10 and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
• PubChem CID: 4965567
• Molecular Formula: C28H33NO10
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.21
• IUPAC Name: 2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
• SMILES: CCC(=O)c1ccccc1OC1OC2COC(c3ccc(OC)cc3)OC2C(OC(C)C(=O)O)C1NC(C)=O
• InChI: InChI=1S/C28H33NO10/c1-5-20(31)19-8-6-7-9-21(19)37-28-23(29-16(3)30)25(36-15(2)26(32)33)24-22(38-28)14-35-27(39-24)17-10-12-18(34-4)13-11-17/h6-13,15,22-25,27-28H,5,14H2,1-4H3,(H,29,30)(H,32,33)
• InChIKey: XCOFDPICKHOIIS-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 138.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?

The IUPAC name of 2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 4965567) is 2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

What is the SMILES notation for 2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?

The canonical SMILES for 2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is CCC(=O)c1ccccc1OC1OC2COC(c3ccc(OC)cc3)OC2C(OC(C)C(=O)O)C1NC(C)=O.

What is the InChIKey of 2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?

The InChIKey is XCOFDPICKHOIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO10/c1-5-20(31)19-8-6-7-9-21(19)37-28-23(29-16(3)30)25(36-15(2)26(32)33)24-22(38-28)14-35-27(39-24)17-10-12-18(34-4)13-11-17/h6-13,15,22-25,27-28H,5,14H2,1-4H3,(H,29,30)(H,32,33).

What are the key properties of 2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?

2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid has a molecular weight of 543.57 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-acetamido-2-(4-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 4965567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).