Metesculetol

C₁₂H₁₀O₆ — CID 5390106

About Metesculetol

Metesculetol (PubChem CID 5390106) has the molecular formula C₁₂H₁₀O₆ and a molecular weight of 250.21 g/mol. Its IUPAC name is 2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid.

Molecular Properties

• Compound Name: Metesculetol
• PubChem CID: 5390106
• Molecular Formula: C₁₂H₁₀O₆
• Molecular Weight: 250.21 g/mol
• Exact Mass: 250.05
• IUPAC Name: 2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid
• SMILES: Cc1cc(=O)oc2cc(O)c(OCC(=O)O)cc12
• InChI: InChI=1S/C12H10O6/c1-6-2-12(16)18-9-4-8(13)10(3-7(6)9)17-5-11(14)15/h2-4,13H,5H2,1H3,(H,14,15)
• InChIKey: VVDLFTOOMLZFRO-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.21
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Metesculetol?

The IUPAC name of Metesculetol (CID 5390106) is 2-(7-hydroxy-4-methyl-2-oxochromen-6-yl)oxyacetic acid.

What is the SMILES notation for Metesculetol?

The canonical SMILES for Metesculetol is Cc1cc(=O)oc2cc(O)c(OCC(=O)O)cc12.

What is the InChIKey of Metesculetol?

The InChIKey is VVDLFTOOMLZFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c1-6-2-12(16)18-9-4-8(13)10(3-7(6)9)17-5-11(14)15/h2-4,13H,5H2,1H3,(H,14,15).

What are the key properties of Metesculetol?

Metesculetol has a molecular weight of 250.21 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Metesculetol is sourced from PubChem (CID 5390106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5390106 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1724 — approved-drug record (CC BY-SA 4.0)

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