4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid

C34H26O10S3 — CID 176879403

About 4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid

4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid (PubChem CID 176879403) has the molecular formula C34H26O10S3 and a molecular weight of 690.77 g/mol. Its IUPAC name is 4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid
• PubChem CID: 176879403
• Molecular Formula: C34H26O10S3
• Molecular Weight: 690.77 g/mol
• Exact Mass: 690.07
• IUPAC Name: 4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid
• SMILES: O=C(OC1C2OS(=O)(=O)C3C2SC1C3C(=O)Oc1ccc(S(=O)(=O)O)c2ccccc12)C1CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C34H26O10S3/c35-33(23-15-22-16-7-1-5-11-20(16)26(23)21-12-6-2-8-17(21)22)43-28-29-31-32(47(40,41)44-29)27(30(28)45-31)34(36)42-24-13-14-25(46(37,38)39)19-10-4-3-9-18(19)24/h1-14,22-23,26-32H,15H2,(H,37,38,39)
• InChIKey: CDSQUSUHCXUZMF-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 150.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.77
LogP ≤ 5	4.41
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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid?

The IUPAC name of 4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid (CID 176879403) is 4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid.

What is the SMILES notation for 4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid?

The canonical SMILES for 4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid is O=C(OC1C2OS(=O)(=O)C3C2SC1C3C(=O)Oc1ccc(S(=O)(=O)O)c2ccccc12)C1CC2c3ccccc3C1c1ccccc12.

What is the InChIKey of 4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid?

The InChIKey is CDSQUSUHCXUZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O10S3/c35-33(23-15-22-16-7-1-5-11-20(16)26(23)21-12-6-2-8-17(21)22)43-28-29-31-32(47(40,41)44-29)27(30(28)45-31)34(36)42-24-13-14-25(46(37,38)39)19-10-4-3-9-18(19)24/h1-14,22-23,26-32H,15H2,(H,37,38,39).

What are the key properties of 4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid?

4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid has a molecular weight of 690.77 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,5-dioxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 176879403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).