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

C33H34O11 — CID 10722385

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

methyl 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoate (PubChem CID 10722385) has the molecular formula C33H34O11 and a molecular weight of 606.62 g/mol. Its IUPAC name is methyl 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoate
• PubChem CID: 10722385
• Molecular Formula: C33H34O11
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.21
• IUPAC Name: methyl 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoate
• SMILES: COC(=O)CCCCOc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OC)c1OC
• InChI: InChI=1S/C33H34O11/c1-37-23-11-9-22(10-12-23)33(36)24(30(32(35)44-33)21-8-13-25-26(18-21)43-19-42-25)15-20-16-27(38-2)31(40-4)28(17-20)41-14-6-5-7-29(34)39-3/h8-13,16-18,36H,5-7,14-15,19H2,1-4H3
• InChIKey: FIMDOJGUQJFHTD-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoate (CID 10722385) is methyl 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoate.

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

The canonical SMILES for methyl 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoate is COC(=O)CCCCOc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OC)c1OC.

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

The InChIKey is FIMDOJGUQJFHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O11/c1-37-23-11-9-22(10-12-23)33(36)24(30(32(35)44-33)21-8-13-25-26(18-21)43-19-42-25)15-20-16-27(38-2)31(40-4)28(17-20)41-14-6-5-7-29(34)39-3/h8-13,16-18,36H,5-7,14-15,19H2,1-4H3.

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

methyl 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoate has a molecular weight of 606.62 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]pentanoate is sourced from PubChem (CID 10722385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).