Aspereusin E

C₁₅H₂₄O₄ — CID 139590896

About Aspereusin E

Aspereusin E (PubChem CID 139590896) has the molecular formula C₁₅H₂₄O₄ and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate.

Molecular Properties

• Compound Name: Aspereusin E
• PubChem CID: 139590896
• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.17
• IUPAC Name: methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate
• SMILES: COC(=O)CCC(=O)/C=C/[C@H](CCC(C)=O)C(C)C
• InChI: InChI=1S/C15H24O4/c1-11(2)13(6-5-12(3)16)7-8-14(17)9-10-15(18)19-4/h7-8,11,13H,5-6,9-10H2,1-4H3/b8-7+/t13-/m0/s1
• InChIKey: OIOHFXVFNXRYPX-GWJCSSMESA-N
• XLogP: 2.71
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.35
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Aspereusin E?

The IUPAC name of Aspereusin E (CID 139590896) is methyl (E,7R)-4,10-dioxo-7-propan-2-ylundec-5-enoate.

What is the SMILES notation for Aspereusin E?

The canonical SMILES for Aspereusin E is COC(=O)CCC(=O)/C=C/[C@H](CCC(C)=O)C(C)C.

What is the InChIKey of Aspereusin E?

The InChIKey is OIOHFXVFNXRYPX-GWJCSSMESA-N. The full InChI is InChI=1S/C15H24O4/c1-11(2)13(6-5-12(3)16)7-8-14(17)9-10-15(18)19-4/h7-8,11,13H,5-6,9-10H2,1-4H3/b8-7+/t13-/m0/s1.

What are the key properties of Aspereusin E?

Aspereusin E has a molecular weight of 268.35 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Aspereusin E is sourced from PubChem (CID 139590896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139590896 — identifiers, structure, computed properties (public domain)

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