Khellin

C₁₄H₁₂O₅ — CID 3828

About Khellin

Khellin (PubChem CID 3828) has the molecular formula C₁₄H₁₂O₅ and a molecular weight of 260.25 g/mol. Its IUPAC name is 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one.

Molecular Properties

• Compound Name: Khellin
• PubChem CID: 3828
• Molecular Formula: C₁₄H₁₂O₅
• Molecular Weight: 260.25 g/mol
• Exact Mass: 260.07
• IUPAC Name: 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one
• SMILES: COc1c2occc2c(OC)c2c(=O)cc(C)oc12
• InChI: InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
• InChIKey: HSMPDPBYAYSOBC-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 61.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	260.25
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Khellin?

The IUPAC name of Khellin (CID 3828) is 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one.

What is the SMILES notation for Khellin?

The canonical SMILES for Khellin is COc1c2occc2c(OC)c2c(=O)cc(C)oc12.

What is the InChIKey of Khellin?

The InChIKey is HSMPDPBYAYSOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3.

What are the key properties of Khellin?

Khellin has a molecular weight of 260.25 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Khellin is sourced from PubChem (CID 3828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3828 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3313 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.