sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate

C30H33NaO13S — CID 53392341

About sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate

sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate (PubChem CID 53392341) has the molecular formula C30H33NaO13S and a molecular weight of 656.64 g/mol. Its IUPAC name is sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate.

Molecular Properties

• Compound Name: sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate
• PubChem CID: 53392341
• Molecular Formula: C30H33NaO13S
• Molecular Weight: 656.64 g/mol
• Exact Mass: 656.15
• IUPAC Name: sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate
• SMILES: CCOC(=O)c1c(C)oc2cc(OC(C)C)c(OCc3oc4cc(OC(C)C)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
• InChI: InChI=1S/C30H34O13S.Na/c1-8-36-29(31)27-17(7)41-20-12-23(39-15(3)4)22(10-18(20)27)38-14-26-28(30(32)37-9-2)19-11-25(43-44(33,34)35)24(40-16(5)6)13-21(19)42-26;/h10-13,15-16H,8-9,14H2,1-7H3,(H,33,34,35);/q;+1/p-1
• InChIKey: NWFGLFKDNOODFR-UHFFFAOYSA-M
• XLogP: 2.84
• TPSA: 173.00 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.64
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate?

The IUPAC name of sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate (CID 53392341) is sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate.

What is the SMILES notation for sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate?

The canonical SMILES for sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate is CCOC(=O)c1c(C)oc2cc(OC(C)C)c(OCc3oc4cc(OC(C)C)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+].

What is the InChIKey of sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate?

The InChIKey is NWFGLFKDNOODFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H34O13S.Na/c1-8-36-29(31)27-17(7)41-20-12-23(39-15(3)4)22(10-18(20)27)38-14-26-28(30(32)37-9-2)19-11-25(43-44(33,34)35)24(40-16(5)6)13-21(19)42-26;/h10-13,15-16H,8-9,14H2,1-7H3,(H,33,34,35);/q;+1/p-1.

What are the key properties of sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate?

sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate has a molecular weight of 656.64 g/mol, XLogP of 2.84, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate is sourced from PubChem (CID 53392341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).