5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid

C32H32O11 — CID 10555424

About 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid

5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid (PubChem CID 10555424) has the molecular formula C32H32O11 and a molecular weight of 592.60 g/mol. Its IUPAC name is 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid
• PubChem CID: 10555424
• Molecular Formula: C32H32O11
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.19
• IUPAC Name: 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid
• SMILES: COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCCC(=O)O)c2)cc1
• InChI: InChI=1S/C32H32O11/c1-37-22-10-8-21(9-11-22)32(36)23(29(31(35)43-32)20-7-12-24-25(17-20)42-18-41-24)14-19-15-26(38-2)30(39-3)27(16-19)40-13-5-4-6-28(33)34/h7-12,15-17,36H,4-6,13-14,18H2,1-3H3,(H,33,34)
• InChIKey: PHPQCIBIIVOPOY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 139.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid?

The IUPAC name of 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid (CID 10555424) is 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid.

What is the SMILES notation for 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid?

The canonical SMILES for 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCCC(=O)O)c2)cc1.

What is the InChIKey of 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid?

The InChIKey is PHPQCIBIIVOPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O11/c1-37-22-10-8-21(9-11-22)32(36)23(29(31(35)43-32)20-7-12-24-25(17-20)42-18-41-24)14-19-15-26(38-2)30(39-3)27(16-19)40-13-5-4-6-28(33)34/h7-12,15-17,36H,4-6,13-14,18H2,1-3H3,(H,33,34).

What are the key properties of 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid?

5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid has a molecular weight of 592.60 g/mol, XLogP of 4.47, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoic acid is sourced from PubChem (CID 10555424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).