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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate

C34H29O10S3- — CID 176879606

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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate

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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate (PubChem CID 176879606) has the molecular formula C34H29O10S3- and a molecular weight of 693.80 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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate.

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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate
• PubChem CID: 176879606
• Molecular Formula: C34H29O10S3-
• Molecular Weight: 693.80 g/mol
• Exact Mass: 693.09
• 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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate
• SMILES: O=C(OC1C2OS(=O)(=O)C3C2SC1C3C(=O)Oc1ccc(S(=O)(=O)[O-])c2c1CCCC2)C1CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C34H30O10S3/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/h1-2,5-8,11-14,22-23,26-32H,3-4,9-10,15H2,(H,37,38,39)/p-1
• InChIKey: VCXACUKMKWMPHN-UHFFFAOYSA-M
• XLogP: 3.80
• TPSA: 153.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.80
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate?

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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate (CID 176879606) 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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate.

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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate?

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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate is O=C(OC1C2OS(=O)(=O)C3C2SC1C3C(=O)Oc1ccc(S(=O)(=O)[O-])c2c1CCCC2)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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate?

The InChIKey is VCXACUKMKWMPHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H30O10S3/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/h1-2,5-8,11-14,22-23,26-32H,3-4,9-10,15H2,(H,37,38,39)/p-1.

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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate?

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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate has a molecular weight of 693.80 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 11 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]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate is sourced from PubChem (CID 176879606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).