methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate

C28H36O5 — CID 14707060

About methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate

methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate (PubChem CID 14707060) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate.

Molecular Properties

• Compound Name: methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate
• PubChem CID: 14707060
• Molecular Formula: C28H36O5
• Molecular Weight: 452.59 g/mol
• Exact Mass: 452.26
• IUPAC Name: methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate
• SMILES: COC(=O)C1(C)CCC2(C)CCC3(C)C4=CC=C5C(=O)OC(=O)C=C5C4(C)CCC3(C)C2C1
• InChI: InChI=1S/C28H36O5/c1-24-9-10-25(2,23(31)32-6)16-20(24)28(5)14-12-26(3)18-15-21(29)33-22(30)17(18)7-8-19(26)27(28,4)13-11-24/h7-8,15,20H,9-14,16H2,1-6H3
• InChIKey: AFYNUVCDKLFCAU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.59
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate?

The IUPAC name of methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate (CID 14707060) is methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate.

What is the SMILES notation for methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate?

The canonical SMILES for methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate is COC(=O)C1(C)CCC2(C)CCC3(C)C4=CC=C5C(=O)OC(=O)C=C5C4(C)CCC3(C)C2C1.

What is the InChIKey of methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate?

The InChIKey is AFYNUVCDKLFCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O5/c1-24-9-10-25(2,23(31)32-6)16-20(24)28(5)14-12-26(3)18-15-21(29)33-22(30)17(18)7-8-19(26)27(28,4)13-11-24/h7-8,15,20H,9-14,16H2,1-6H3.

What are the key properties of methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate?

methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate has a molecular weight of 452.59 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate is sourced from PubChem (CID 14707060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).