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

C30H29NaO12S — CID 23690609

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

sodium 3-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]propane-1-sulfonate (PubChem CID 23690609) has the molecular formula C30H29NaO12S and a molecular weight of 636.61 g/mol. Its IUPAC name is sodium 3-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]propane-1-sulfonate
• PubChem CID: 23690609
• Molecular Formula: C30H29NaO12S
• Molecular Weight: 636.61 g/mol
• Exact Mass: 636.13
• IUPAC Name: sodium 3-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]propane-1-sulfonate
• SMILES: COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCS(=O)(=O)[O-])c2)cc1.[Na+]
• InChI: InChI=1S/C30H30O12S.Na/c1-36-21-8-6-20(7-9-21)30(32)22(27(29(31)42-30)19-5-10-23-24(16-19)41-17-40-23)13-18-14-25(37-2)28(38-3)26(15-18)39-11-4-12-43(33,34)35;/h5-10,14-16,32H,4,11-13,17H2,1-3H3,(H,33,34,35);/q;+1/p-1
• InChIKey: CTMMTLVGWZDCAD-UHFFFAOYSA-M
• XLogP: 0.16
• TPSA: 159.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.61
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of sodium 3-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]propane-1-sulfonate (CID 23690609) is sodium 3-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]propane-1-sulfonate.

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

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

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

The InChIKey is CTMMTLVGWZDCAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30O12S.Na/c1-36-21-8-6-20(7-9-21)30(32)22(27(29(31)42-30)19-5-10-23-24(16-19)41-17-40-23)13-18-14-25(37-2)28(38-3)26(15-18)39-11-4-12-43(33,34)35;/h5-10,14-16,32H,4,11-13,17H2,1-3H3,(H,33,34,35);/q;+1/p-1.

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

sodium 3-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]propane-1-sulfonate has a molecular weight of 636.61 g/mol, XLogP of 0.16, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[5-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]-2,3-dimethoxyphenoxy]propane-1-sulfonate is sourced from PubChem (CID 23690609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).