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

C30H28ClNO10 — CID 18888231

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

2-[[7-acetamido-6-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid (PubChem CID 18888231) has the molecular formula C30H28ClNO10 and a molecular weight of 598.00 g/mol. Its IUPAC name is 2-[[7-acetamido-6-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-(furan-2-yl)-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-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
• PubChem CID: 18888231
• Molecular Formula: C30H28ClNO10
• Molecular Weight: 598.00 g/mol
• Exact Mass: 597.14
• IUPAC Name: 2-[[7-acetamido-6-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
• SMILES: CC(=O)NC1C(Oc2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)OC2COC(c3ccco3)OC2C1OCC(=O)O
• InChI: InChI=1S/C30H28ClNO10/c1-17(33)32-26-28(38-16-25(35)36)27-24(15-39-29(42-27)23-3-2-14-37-23)41-30(26)40-21-11-4-18(5-12-21)6-13-22(34)19-7-9-20(31)10-8-19/h2-14,24,26-30H,15-16H2,1H3,(H,32,33)(H,35,36)/b13-6+
• InChIKey: RWBQNFVMXWLKIR-AWNIVKPZSA-N
• XLogP: 4.02
• 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	598.00
LogP ≤ 5	4.02
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-6-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-(furan-2-yl)-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-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid (CID 18888231) is 2-[[7-acetamido-6-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-(furan-2-yl)-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-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-(furan-2-yl)-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-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid is CC(=O)NC1C(Oc2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)OC2COC(c3ccco3)OC2C1OCC(=O)O.

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

The InChIKey is RWBQNFVMXWLKIR-AWNIVKPZSA-N. The full InChI is InChI=1S/C30H28ClNO10/c1-17(33)32-26-28(38-16-25(35)36)27-24(15-39-29(42-27)23-3-2-14-37-23)41-30(26)40-21-11-4-18(5-12-21)6-13-22(34)19-7-9-20(31)10-8-19/h2-14,24,26-30H,15-16H2,1H3,(H,32,33)(H,35,36)/b13-6+.

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

2-[[7-acetamido-6-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid has a molecular weight of 598.00 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-acetamido-6-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid is sourced from PubChem (CID 18888231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).