2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid

C22H26O10S — CID 118154978

About 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid

2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid (PubChem CID 118154978) has the molecular formula C22H26O10S and a molecular weight of 482.51 g/mol. Its IUPAC name is 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid
• PubChem CID: 118154978
• Molecular Formula: C22H26O10S
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.12
• IUPAC Name: 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid
• SMILES: O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5(C(=O)OCCS(=O)(=O)O)C4)(C3)C2
• InChI: InChI=1S/C22H26O10S/c23-15-11-3-10-4-12(15)8-21(6-10,7-11)18(24)31-16-13-5-14-17(16)32-20(26)22(14,9-13)19(25)30-1-2-33(27,28)29/h10-14,16-17H,1-9H2,(H,27,28,29)
• InChIKey: PWDXWMVJHKKGIK-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 150.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid?

The IUPAC name of 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid (CID 118154978) is 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid.

What is the SMILES notation for 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid?

The canonical SMILES for 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid is O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5(C(=O)OCCS(=O)(=O)O)C4)(C3)C2.

What is the InChIKey of 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid?

The InChIKey is PWDXWMVJHKKGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O10S/c23-15-11-3-10-4-12(15)8-21(6-10,7-11)18(24)31-16-13-5-14-17(16)32-20(26)22(14,9-13)19(25)30-1-2-33(27,28)29/h10-14,16-17H,1-9H2,(H,27,28,29).

What are the key properties of 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid?

2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid has a molecular weight of 482.51 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 118154978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).