6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid

C29H26O11S — CID 118154973

About 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid

6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid (PubChem CID 118154973) has the molecular formula C29H26O11S and a molecular weight of 582.58 g/mol. Its IUPAC name is 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid
• PubChem CID: 118154973
• Molecular Formula: C29H26O11S
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.12
• IUPAC Name: 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid
• SMILES: O=C1C2CC3CC1CC(C(=O)OC1C4OC(=O)C5C4OC1C5C(=O)Oc1ccc4cc(S(=O)(=O)O)ccc4c1)(C3)C2
• InChI: InChI=1S/C29H26O11S/c30-21-15-5-12-6-16(21)11-29(9-12,10-15)28(33)40-25-23-19(20-22(38-23)24(25)39-27(20)32)26(31)37-17-3-1-14-8-18(41(34,35)36)4-2-13(14)7-17/h1-4,7-8,12,15-16,19-20,22-25H,5-6,9-11H2,(H,34,35,36)
• InChIKey: AZWIGHNKRGRXQK-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid?

The IUPAC name of 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid (CID 118154973) is 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid?

The canonical SMILES for 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid is O=C1C2CC3CC1CC(C(=O)OC1C4OC(=O)C5C4OC1C5C(=O)Oc1ccc4cc(S(=O)(=O)O)ccc4c1)(C3)C2.

What is the InChIKey of 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid?

The InChIKey is AZWIGHNKRGRXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O11S/c30-21-15-5-12-6-16(21)11-29(9-12,10-15)28(33)40-25-23-19(20-22(38-23)24(25)39-27(20)32)26(31)37-17-3-1-14-8-18(41(34,35)36)4-2-13(14)7-17/h1-4,7-8,12,15-16,19-20,22-25H,5-6,9-11H2,(H,34,35,36).

What are the key properties of 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid?

6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid has a molecular weight of 582.58 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 118154973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).