4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate

C29H29O5S- — CID 176879737

About 4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate

4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 176879737) has the molecular formula C29H29O5S- and a molecular weight of 489.61 g/mol. Its IUPAC name is 4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

• Compound Name: 4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
• PubChem CID: 176879737
• Molecular Formula: C29H29O5S-
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.17
• IUPAC Name: 4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
• SMILES: Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)C1(C)C2c3ccccc3C(c3ccccc32)C1C
• InChI: InChI=1S/C29H30O5S/c1-16(2)23-15-24(17(3)14-25(23)35(31,32)33)34-28(30)29(5)18(4)26-19-10-6-8-12-21(19)27(29)22-13-9-7-11-20(22)26/h6-16,18,26-27H,1-5H3,(H,31,32,33)/p-1
• InChIKey: AEVDEAYYIGSFMH-UHFFFAOYSA-M
• XLogP: 5.86
• TPSA: 83.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?

The IUPAC name of 4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate (CID 176879737) is 4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

What is the SMILES notation for 4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?

The canonical SMILES for 4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)C1(C)C2c3ccccc3C(c3ccccc32)C1C.

What is the InChIKey of 4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?

The InChIKey is AEVDEAYYIGSFMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30O5S/c1-16(2)23-15-24(17(3)14-25(23)35(31,32)33)34-28(30)29(5)18(4)26-19-10-6-8-12-21(19)27(29)22-13-9-7-11-20(22)26/h6-16,18,26-27H,1-5H3,(H,31,32,33)/p-1.

What are the key properties of 4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?

4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 489.61 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 176879737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).