2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium

C35H37NO8S — CID 158252818

About 2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium

2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium (PubChem CID 158252818) has the molecular formula C35H37NO8S and a molecular weight of 631.75 g/mol. Its IUPAC name is 2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: 2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium
• PubChem CID: 158252818
• Molecular Formula: C35H37NO8S
• Molecular Weight: 631.75 g/mol
• Exact Mass: 631.22
• IUPAC Name: 2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium
• SMILES: CCCC(NC(C)=O)C(=O)[O-].O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC1C2CC3C(=O)OC1C3C2
• InChI: InChI=1S/C28H25O5S.C7H13NO3/c29-25(32-26-18-15-23-24(16-18)28(30)33-27(23)26)17-31-19-11-13-22(14-12-19)34(20-7-3-1-4-8-20)21-9-5-2-6-10-21;1-3-4-6(7(10)11)8-5(2)9/h1-14,18,23-24,26-27H,15-17H2;6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/q+1;/p-1
• InChIKey: GGXPHIJHJPGZPB-UHFFFAOYSA-M
• XLogP: 3.70
• TPSA: 131.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.75
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium?

The IUPAC name of 2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium (CID 158252818) is 2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium.

What is the SMILES notation for 2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium?

The canonical SMILES for 2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium is CCCC(NC(C)=O)C(=O)[O-].O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC1C2CC3C(=O)OC1C3C2.

What is the InChIKey of 2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium?

The InChIKey is GGXPHIJHJPGZPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25O5S.C7H13NO3/c29-25(32-26-18-15-23-24(16-18)28(30)33-27(23)26)17-31-19-11-13-22(14-12-19)34(20-7-3-1-4-8-20)21-9-5-2-6-10-21;1-3-4-6(7(10)11)8-5(2)9/h1-14,18,23-24,26-27H,15-17H2;6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/q+1;/p-1.

What are the key properties of 2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium?

2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 631.75 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamidopentanoate;[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 158252818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).