3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

C23H30O10S — CID 130335872

About 3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 130335872) has the molecular formula C23H30O10S and a molecular weight of 498.55 g/mol. Its IUPAC name is 3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
• PubChem CID: 130335872
• Molecular Formula: C23H30O10S
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.16
• IUPAC Name: 3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
• SMILES: O=C1OC2C3CC(C2OC(=O)C24CC5CC(C2)C(O)C(C5)C4)C(C(=O)OCCCS(=O)(=O)O)C13
• InChI: InChI=1S/C23H30O10S/c24-17-11-4-10-5-12(17)9-23(7-10,8-11)22(27)33-19-13-6-14-16(21(26)32-18(14)19)15(13)20(25)31-2-1-3-34(28,29)30/h10-19,24H,1-9H2,(H,28,29,30)
• InChIKey: JSKHPWFKYHFJTA-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?

The IUPAC name of 3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (CID 130335872) is 3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is O=C1OC2C3CC(C2OC(=O)C24CC5CC(C2)C(O)C(C5)C4)C(C(=O)OCCCS(=O)(=O)O)C13.

What is the InChIKey of 3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?

The InChIKey is JSKHPWFKYHFJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O10S/c24-17-11-4-10-5-12(17)9-23(7-10,8-11)22(27)33-19-13-6-14-16(21(26)32-18(14)19)15(13)20(25)31-2-1-3-34(28,29)30/h10-19,24H,1-9H2,(H,28,29,30).

What are the key properties of 3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?

3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 498.55 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-hydroxyadamantane-1-carbonyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 130335872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).