Setosphapyrone D

C₁₂H₁₆O₅ — CID 139590085

About Setosphapyrone D

Setosphapyrone D (PubChem CID 139590085) has the molecular formula C₁₂H₁₆O₅ and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate.

Molecular Properties

• Compound Name: Setosphapyrone D
• PubChem CID: 139590085
• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.10
• IUPAC Name: methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate
• SMILES: COC(=O)CCCc1c(OC)cc(=O)oc1C
• InChI: InChI=1S/C12H16O5/c1-8-9(5-4-6-11(13)16-3)10(15-2)7-12(14)17-8/h7H,4-6H2,1-3H3
• InChIKey: NKTLEOWEOOHFNG-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	240.25
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Setosphapyrone D?

The IUPAC name of Setosphapyrone D (CID 139590085) is methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate.

What is the SMILES notation for Setosphapyrone D?

The canonical SMILES for Setosphapyrone D is COC(=O)CCCc1c(OC)cc(=O)oc1C.

What is the InChIKey of Setosphapyrone D?

The InChIKey is NKTLEOWEOOHFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-8-9(5-4-6-11(13)16-3)10(15-2)7-12(14)17-8/h7H,4-6H2,1-3H3.

What are the key properties of Setosphapyrone D?

Setosphapyrone D has a molecular weight of 240.25 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Setosphapyrone D is sourced from PubChem (CID 139590085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139590085 — identifiers, structure, computed properties (public domain)

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