Aspergone I

C₁₁H₁₈O₂ — CID 156581216

About Aspergone I

Aspergone I (PubChem CID 156581216) has the molecular formula C₁₁H₁₈O₂ and a molecular weight of 182.26 g/mol. Its IUPAC name is (2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol.

Molecular Properties

• Compound Name: Aspergone I
• PubChem CID: 156581216
• Molecular Formula: C₁₁H₁₈O₂
• Molecular Weight: 182.26 g/mol
• Exact Mass: 182.13
• IUPAC Name: (2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol
• SMILES: C/C=C/C=C/C[C@](O)(/C=C/C)CO
• InChI: InChI=1S/C11H18O2/c1-3-5-6-7-9-11(13,10-12)8-4-2/h3-8,12-13H,9-10H2,1-2H3/b5-3+,7-6+,8-4+/t11-/m1/s1
• InChIKey: OXRRGRAFJNBWTL-OKMSJDARSA-N
• XLogP: 1.81
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	182.26
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Aspergone I?

The IUPAC name of Aspergone I (CID 156581216) is (2S,4E,6E)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol.

What is the SMILES notation for Aspergone I?

The canonical SMILES for Aspergone I is C/C=C/C=C/C[C@](O)(/C=C/C)CO.

What is the InChIKey of Aspergone I?

The InChIKey is OXRRGRAFJNBWTL-OKMSJDARSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-5-6-7-9-11(13,10-12)8-4-2/h3-8,12-13H,9-10H2,1-2H3/b5-3+,7-6+,8-4+/t11-/m1/s1.

What are the key properties of Aspergone I?

Aspergone I has a molecular weight of 182.26 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Aspergone I is sourced from PubChem (CID 156581216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156581216 — identifiers, structure, computed properties (public domain)

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