2-[[7-acetamido-6-(3-acetylphenoxy)-2-(3,4-dimethoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid

C27H31NO11 — CID 4839800

About 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(3,4-dimethoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid

2-[[7-acetamido-6-(3-acetylphenoxy)-2-(3,4-dimethoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid (PubChem CID 4839800) has the molecular formula C27H31NO11 and a molecular weight of 545.54 g/mol. Its IUPAC name is 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(3,4-dimethoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(3,4-dimethoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
• PubChem CID: 4839800
• Molecular Formula: C27H31NO11
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.19
• IUPAC Name: 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(3,4-dimethoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
• SMILES: COc1ccc(C2OCC3OC(Oc4cccc(C(C)=O)c4)C(NC(C)=O)C(OCC(=O)O)C3O2)cc1OC
• InChI: InChI=1S/C27H31NO11/c1-14(29)16-6-5-7-18(10-16)37-27-23(28-15(2)30)25(35-13-22(31)32)24-21(38-27)12-36-26(39-24)17-8-9-19(33-3)20(11-17)34-4/h5-11,21,23-27H,12-13H2,1-4H3,(H,28,30)(H,31,32)
• InChIKey: CGTDNUYRSYGNOX-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 148.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(3,4-dimethoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid (CID 4839800) is 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(3,4-dimethoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid.

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

The canonical SMILES for 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(3,4-dimethoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid is COc1ccc(C2OCC3OC(Oc4cccc(C(C)=O)c4)C(NC(C)=O)C(OCC(=O)O)C3O2)cc1OC.

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

The InChIKey is CGTDNUYRSYGNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO11/c1-14(29)16-6-5-7-18(10-16)37-27-23(28-15(2)30)25(35-13-22(31)32)24-21(38-27)12-36-26(39-24)17-8-9-19(33-3)20(11-17)34-4/h5-11,21,23-27H,12-13H2,1-4H3,(H,28,30)(H,31,32).

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

2-[[7-acetamido-6-(3-acetylphenoxy)-2-(3,4-dimethoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid has a molecular weight of 545.54 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(3,4-dimethoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid is sourced from PubChem (CID 4839800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).