2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate

C38H33O13S- — CID 176583520

About 2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate

2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate (PubChem CID 176583520) has the molecular formula C38H33O13S- and a molecular weight of 729.74 g/mol. Its IUPAC name is 2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate.

Molecular Properties

• Compound Name: 2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate
• PubChem CID: 176583520
• Molecular Formula: C38H33O13S-
• Molecular Weight: 729.74 g/mol
• Exact Mass: 729.16
• IUPAC Name: 2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate
• SMILES: O=C(COc1ccc(-c2cccc(-c3ccc(OCC(=O)OC4C5CC6C(=O)OC4C6C5)cc3)c2S(=O)(=O)[O-])cc1)OC1C2CC3C(=O)OC1C3C2
• InChI: InChI=1S/C38H34O13S/c39-30(48-32-20-12-26-28(14-20)37(41)50-34(26)32)16-46-22-8-4-18(5-9-22)24-2-1-3-25(36(24)52(43,44)45)19-6-10-23(11-7-19)47-17-31(40)49-33-21-13-27-29(15-21)38(42)51-35(27)33/h1-11,20-21,26-29,32-35H,12-17H2,(H,43,44,45)/p-1
• InChIKey: MKVWPILUVJXEEQ-UHFFFAOYSA-M
• XLogP: 3.67
• TPSA: 180.86 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.74
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate?

The IUPAC name of 2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate (CID 176583520) is 2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate.

What is the SMILES notation for 2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate?

The canonical SMILES for 2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate is O=C(COc1ccc(-c2cccc(-c3ccc(OCC(=O)OC4C5CC6C(=O)OC4C6C5)cc3)c2S(=O)(=O)[O-])cc1)OC1C2CC3C(=O)OC1C3C2.

What is the InChIKey of 2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate?

The InChIKey is MKVWPILUVJXEEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H34O13S/c39-30(48-32-20-12-26-28(14-20)37(41)50-34(26)32)16-46-22-8-4-18(5-9-22)24-2-1-3-25(36(24)52(43,44)45)19-6-10-23(11-7-19)47-17-31(40)49-33-21-13-27-29(15-21)38(42)51-35(27)33/h1-11,20-21,26-29,32-35H,12-17H2,(H,43,44,45)/p-1.

What are the key properties of 2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate?

2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate has a molecular weight of 729.74 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]benzenesulfonate is sourced from PubChem (CID 176583520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).