4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate

C35H25O10S- — CID 176879766

About 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate

4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate (PubChem CID 176879766) has the molecular formula C35H25O10S- and a molecular weight of 637.64 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)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate.

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)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate
• PubChem CID: 176879766
• Molecular Formula: C35H25O10S-
• Molecular Weight: 637.64 g/mol
• Exact Mass: 637.12
• IUPAC Name: 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate
• SMILES: O=C(OC1C2OC(=O)C3C2OC1C3C(=O)Oc1ccc(S(=O)(=O)[O-])c2ccccc12)C1CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C35H26O10S/c36-33(23-15-22-16-7-1-5-11-20(16)26(23)21-12-6-2-8-17(21)22)44-31-29-27(28-30(43-29)32(31)45-35(28)38)34(37)42-24-13-14-25(46(39,40)41)19-10-4-3-9-18(19)24/h1-14,22-23,26-32H,15H2,(H,39,40,41)/p-1
• InChIKey: YQFWEDUPFOQJFV-UHFFFAOYSA-M
• XLogP: 3.80
• TPSA: 145.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate?

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)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate (CID 176879766) is 4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate.

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)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate?

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)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate is O=C(OC1C2OC(=O)C3C2OC1C3C(=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)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate?

The InChIKey is YQFWEDUPFOQJFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H26O10S/c36-33(23-15-22-16-7-1-5-11-20(16)26(23)21-12-6-2-8-17(21)22)44-31-29-27(28-30(43-29)32(31)45-35(28)38)34(37)42-24-13-14-25(46(39,40)41)19-10-4-3-9-18(19)24/h1-14,22-23,26-32H,15H2,(H,39,40,41)/p-1.

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)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate?

4-[5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate has a molecular weight of 637.64 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 10 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)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-1-sulfonate is sourced from PubChem (CID 176879766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).