Mycenolide A

C₁₃H₂₀O₄ — CID 154926171

About Mycenolide A

Mycenolide A (PubChem CID 154926171) has the molecular formula C₁₃H₂₀O₄ and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one.

Molecular Properties

• Compound Name: Mycenolide A
• PubChem CID: 154926171
• Molecular Formula: C₁₃H₂₀O₄
• Molecular Weight: 240.30 g/mol
• Exact Mass: 240.14
• IUPAC Name: (2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one
• SMILES: CC(=O)C(C)(O)CCCCC[C@H]1C=CC(=O)O1
• InChI: InChI=1S/C13H20O4/c1-10(14)13(2,16)9-5-3-4-6-11-7-8-12(15)17-11/h7-8,11,16H,3-6,9H2,1-2H3/t11-,13?/m0/s1
• InChIKey: CIXUOGLICKUHDS-AMGKYWFPSA-N
• XLogP: 1.76
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	240.30
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Mycenolide A?

The IUPAC name of Mycenolide A (CID 154926171) is (2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one.

What is the SMILES notation for Mycenolide A?

The canonical SMILES for Mycenolide A is CC(=O)C(C)(O)CCCCC[C@H]1C=CC(=O)O1.

What is the InChIKey of Mycenolide A?

The InChIKey is CIXUOGLICKUHDS-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H20O4/c1-10(14)13(2,16)9-5-3-4-6-11-7-8-12(15)17-11/h7-8,11,16H,3-6,9H2,1-2H3/t11-,13?/m0/s1.

What are the key properties of Mycenolide A?

Mycenolide A has a molecular weight of 240.30 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Mycenolide A is sourced from PubChem (CID 154926171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154926171 — identifiers, structure, computed properties (public domain)

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