7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C36H44O4 — CID 162881430

About 7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 162881430) has the molecular formula C36H44O4 and a molecular weight of 540.74 g/mol. Its IUPAC name is 7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

• Compound Name: 7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 162881430
• Molecular Formula: C36H44O4
• Molecular Weight: 540.74 g/mol
• Exact Mass: 540.32
• IUPAC Name: 7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: CCCC1(C2CCCC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)CC(=O)C3C2)CCCC1
• InChI: InChI=1S/C36H44O4/c1-3-18-36(19-7-8-20-36)28-13-9-12-26-15-17-30(25-10-5-4-6-11-25)31-24-34(39)35(40-2)21-27(31)14-16-29(37)23-33(38)32(26)22-28/h4-6,10-11,21,24,26,28,30,32,39H,3,7-9,12-14,16,18-20,22-23H2,1-2H3
• InChIKey: VKAQMZAGWNBWAA-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.74
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The IUPAC name of 7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 162881430) is 7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

What is the SMILES notation for 7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The canonical SMILES for 7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCCC1(C2CCCC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)CC(=O)C3C2)CCCC1.

What is the InChIKey of 7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is VKAQMZAGWNBWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O4/c1-3-18-36(19-7-8-20-36)28-13-9-12-26-15-17-30(25-10-5-4-6-11-25)31-24-34(39)35(40-2)21-27(31)14-16-29(37)23-33(38)32(26)22-28/h4-6,10-11,21,24,26,28,30,32,39H,3,7-9,12-14,16,18-20,22-23H2,1-2H3.

What are the key properties of 7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 540.74 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-8-methoxy-4-phenyl-18-(1-propylcyclopentyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 162881430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).