4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid

C36H28O9S — CID 176879487

About 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid

4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid (PubChem CID 176879487) has the molecular formula C36H28O9S and a molecular weight of 636.68 g/mol. Its IUPAC name is 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid
• PubChem CID: 176879487
• Molecular Formula: C36H28O9S
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.15
• IUPAC Name: 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid
• SMILES: O=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)O)c2ccccc12)C1CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C36H28O9S/c37-34(26-15-23-17-7-1-5-11-21(17)29(26)22-12-6-2-8-18(22)23)44-32-24-16-25-31(36(39)45-33(25)32)30(24)35(38)43-27-13-14-28(46(40,41)42)20-10-4-3-9-19(20)27/h1-14,23-26,29-33H,15-16H2,(H,40,41,42)
• InChIKey: UOLAADZMXOBNBN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid?

The IUPAC name of 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid (CID 176879487) is 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid.

What is the SMILES notation for 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid?

The canonical SMILES for 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)O)c2ccccc12)C1CC2c3ccccc3C1c1ccccc12.

What is the InChIKey of 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid?

The InChIKey is UOLAADZMXOBNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O9S/c37-34(26-15-23-17-7-1-5-11-21(17)29(26)22-12-6-2-8-18(22)23)44-32-24-16-25-31(36(39)45-33(25)32)30(24)35(38)43-27-13-14-28(46(40,41)42)20-10-4-3-9-19(20)27/h1-14,23-26,29-33H,15-16H2,(H,40,41,42).

What are the key properties of 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid?

4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid has a molecular weight of 636.68 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 176879487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).