2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

C31H31NO10 — CID 18888149

About 2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 18888149) has the molecular formula C31H31NO10 and a molecular weight of 577.59 g/mol. Its IUPAC name is 2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-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-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
• PubChem CID: 18888149
• Molecular Formula: C31H31NO10
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.19
• IUPAC Name: 2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
• SMILES: CC(=O)NC1C(Oc2ccccc2/C=C/C(=O)c2ccccc2)OC2COC(c3ccco3)OC2C1OC(C)C(=O)O
• InChI: InChI=1S/C31H31NO10/c1-18(29(35)36)39-28-26(32-19(2)33)31(41-25-17-38-30(42-27(25)28)24-13-8-16-37-24)40-23-12-7-6-11-21(23)14-15-22(34)20-9-4-3-5-10-20/h3-16,18,25-28,30-31H,17H2,1-2H3,(H,32,33)(H,35,36)/b15-14+
• InChIKey: HJASYPIFXHYWQR-CCEZHUSRSA-N
• XLogP: 3.76
• TPSA: 142.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-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-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 18888149) is 2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-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-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-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-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is CC(=O)NC1C(Oc2ccccc2/C=C/C(=O)c2ccccc2)OC2COC(c3ccco3)OC2C1OC(C)C(=O)O.

What is the InChIKey of 2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?

The InChIKey is HJASYPIFXHYWQR-CCEZHUSRSA-N. The full InChI is InChI=1S/C31H31NO10/c1-18(29(35)36)39-28-26(32-19(2)33)31(41-25-17-38-30(42-27(25)28)24-13-8-16-37-24)40-23-12-7-6-11-21(23)14-15-22(34)20-9-4-3-5-10-20/h3-16,18,25-28,30-31H,17H2,1-2H3,(H,32,33)(H,35,36)/b15-14+.

What are the key properties of 2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?

2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid has a molecular weight of 577.59 g/mol, XLogP of 3.76, 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-(furan-2-yl)-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 18888149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).