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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

C35H34O10S2 — CID 176879651

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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic 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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (PubChem CID 176879651) has the molecular formula C35H34O10S2 and a molecular weight of 678.78 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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic 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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
• PubChem CID: 176879651
• Molecular Formula: C35H34O10S2
• Molecular Weight: 678.78 g/mol
• Exact Mass: 678.16
• 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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)C1C2CC3C(OS(=O)(=O)C31)C2OC(=O)C1CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C35H34O10S2/c1-16(2)22-15-27(17(3)12-28(22)46(38,39)40)43-35(37)30-24-14-26-32(45-47(41,42)33(26)30)31(24)44-34(36)25-13-23-18-8-4-6-10-20(18)29(25)21-11-7-5-9-19(21)23/h4-12,15-16,23-26,29-33H,13-14H2,1-3H3,(H,38,39,40)
• InChIKey: WDCXJXHCXQUNLR-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 150.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.78
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic 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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (CID 176879651) 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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic 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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic 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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)C1C2CC3C(OS(=O)(=O)C31)C2OC(=O)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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?

The InChIKey is WDCXJXHCXQUNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O10S2/c1-16(2)22-15-27(17(3)12-28(22)46(38,39)40)43-35(37)30-24-14-26-32(45-47(41,42)33(26)30)31(24)44-34(36)25-13-23-18-8-4-6-10-20(18)29(25)21-11-7-5-9-19(21)23/h4-12,15-16,23-26,29-33H,13-14H2,1-3H3,(H,38,39,40).

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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic 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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 678.78 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 176879651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).