6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid

C30H30O9S — CID 118154974

About 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid

6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid (PubChem CID 118154974) has the molecular formula C30H30O9S and a molecular weight of 566.63 g/mol. Its IUPAC name is 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid
• PubChem CID: 118154974
• Molecular Formula: C30H30O9S
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.16
• IUPAC Name: 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid
• SMILES: O=C(OC1C2CC3C1OC(=O)C3(C(=O)Oc1ccc3cc(S(=O)(=O)O)ccc3c1)C2)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C30H30O9S/c31-26(29-11-15-5-16(12-29)7-17(6-15)13-29)38-24-20-10-23-25(24)39-28(33)30(23,14-20)27(32)37-21-3-1-19-9-22(40(34,35)36)4-2-18(19)8-21/h1-4,8-9,15-17,20,23-25H,5-7,10-14H2,(H,34,35,36)
• InChIKey: DOAOPAYOPPKNTR-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid?

The IUPAC name of 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid (CID 118154974) is 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid?

The canonical SMILES for 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid is O=C(OC1C2CC3C1OC(=O)C3(C(=O)Oc1ccc3cc(S(=O)(=O)O)ccc3c1)C2)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid?

The InChIKey is DOAOPAYOPPKNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O9S/c31-26(29-11-15-5-16(12-29)7-17(6-15)13-29)38-24-20-10-23-25(24)39-28(33)30(23,14-20)27(32)37-21-3-1-19-9-22(40(34,35)36)4-2-18(19)8-21/h1-4,8-9,15-17,20,23-25H,5-7,10-14H2,(H,34,35,36).

What are the key properties of 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid?

6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid has a molecular weight of 566.63 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 118154974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).