[1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate

C38H46O9S — CID 58129810

About [1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate

[1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate (PubChem CID 58129810) has the molecular formula C38H46O9S and a molecular weight of 678.84 g/mol. Its IUPAC name is [1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate
• PubChem CID: 58129810
• Molecular Formula: C38H46O9S
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.29
• IUPAC Name: [1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate
• SMILES: CCOC(COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(C)cc4)cc3)cc2)cc1)OS(=O)(=O)O
• InChI: InChI=1S/C38H46O9S/c1-7-43-36(47-48(40,41)42)26-46-35-22-16-31(17-23-35)38(5,6)30-14-20-34(21-15-30)45-25-32(39)24-44-33-18-12-29(13-19-33)37(3,4)28-10-8-27(2)9-11-28/h8-23,32,36,39H,7,24-26H2,1-6H3,(H,40,41,42)
• InChIKey: LWKIJMXUQKEGDP-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate?

The IUPAC name of [1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate (CID 58129810) is [1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate.

What is the SMILES notation for [1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate?

The canonical SMILES for [1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate is CCOC(COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(C)cc4)cc3)cc2)cc1)OS(=O)(=O)O.

What is the InChIKey of [1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate?

The InChIKey is LWKIJMXUQKEGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O9S/c1-7-43-36(47-48(40,41)42)26-46-35-22-16-31(17-23-35)38(5,6)30-14-20-34(21-15-30)45-25-32(39)24-44-33-18-12-29(13-19-33)37(3,4)28-10-8-27(2)9-11-28/h8-23,32,36,39H,7,24-26H2,1-6H3,(H,40,41,42).

What are the key properties of [1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate?

[1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate has a molecular weight of 678.84 g/mol, XLogP of 7.03, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-ethoxy-2-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]ethyl] hydrogen sulfate is sourced from PubChem (CID 58129810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).