Kappadione

C₁₁H₁₂O₈P₂ — CID 8556

About Kappadione

Kappadione (PubChem CID 8556) has the molecular formula C₁₁H₁₂O₈P₂ and a molecular weight of 334.16 g/mol. Its IUPAC name is (2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate.

Molecular Properties

• Compound Name: Kappadione
• PubChem CID: 8556
• Molecular Formula: C₁₁H₁₂O₈P₂
• Molecular Weight: 334.16 g/mol
• Exact Mass: 334.00
• IUPAC Name: (2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate
• SMILES: Cc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O
• InChI: InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)
• InChIKey: JTNHOVZOOVVGHI-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.16
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Kappadione?

The IUPAC name of Kappadione (CID 8556) is (2-methyl-4-phosphonooxynaphthalen-1-yl) dihydrogen phosphate.

What is the SMILES notation for Kappadione?

The canonical SMILES for Kappadione is Cc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O.

What is the InChIKey of Kappadione?

The InChIKey is JTNHOVZOOVVGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17).

What are the key properties of Kappadione?

Kappadione has a molecular weight of 334.16 g/mol, XLogP of 2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Kappadione is sourced from PubChem (CID 8556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8556 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5032 — approved-drug record (CC BY-SA 4.0)

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