5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid

C31H28O5S — CID 176879301

About 5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid

5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid (PubChem CID 176879301) has the molecular formula C31H28O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid
• PubChem CID: 176879301
• Molecular Formula: C31H28O5S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.17
• IUPAC Name: 5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)C1CC2c3ccccc3C1c1cc3ccccc3cc12
• InChI: InChI=1S/C31H28O5S/c1-17(2)23-16-28(18(3)12-29(23)37(33,34)35)36-31(32)27-15-25-21-10-6-7-11-22(21)30(27)26-14-20-9-5-4-8-19(20)13-24(25)26/h4-14,16-17,25,27,30H,15H2,1-3H3,(H,33,34,35)
• InChIKey: XATDUNYTHMBAQR-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid?

The IUPAC name of 5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid (CID 176879301) is 5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid.

What is the SMILES notation for 5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid?

The canonical SMILES for 5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)C1CC2c3ccccc3C1c1cc3ccccc3cc12.

What is the InChIKey of 5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid?

The InChIKey is XATDUNYTHMBAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O5S/c1-17(2)23-16-28(18(3)12-29(23)37(33,34)35)36-31(32)27-15-25-21-10-6-7-11-22(21)30(27)26-14-20-9-5-4-8-19(20)13-24(25)26/h4-14,16-17,25,27,30H,15H2,1-3H3,(H,33,34,35).

What are the key properties of 5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid?

5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 512.63 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-(pentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene-19-carbonyloxy)-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 176879301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).