7-hydroxy-3,4,7-trimethylisochromene-6,8-dione

C12H12O4 — CID 163159990

IUPAC7-hydroxy-3,4,7-trimethylisochromene-6,8-dione
SMILESCC1=C(C)C2=CC(=O)C(C)(O)C(=O)C2=CO1
InChIInChI=1S/C12H12O4/c1-6-7(2)16-5-9-8(6)4-10(13)12(3,15)11(9)14/h4-5,15H,1-3H3
InChIKeyQPVXXCCSELVKKM-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.02
Rot. Bonds

About 7-hydroxy-3,4,7-trimethylisochromene-6,8-dione

7-hydroxy-3,4,7-trimethylisochromene-6,8-dione (PubChem CID 163159990) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 7-hydroxy-3,4,7-trimethylisochromene-6,8-dione.

Molecular Properties

Compound Name7-hydroxy-3,4,7-trimethylisochromene-6,8-dione
PubChem CID163159990
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name7-hydroxy-3,4,7-trimethylisochromene-6,8-dione
SMILESCC1=C(C)C2=CC(=O)C(C)(O)C(=O)C2=CO1
InChIInChI=1S/C12H12O4/c1-6-7(2)16-5-9-8(6)4-10(13)12(3,15)11(9)14/h4-5,15H,1-3H3
InChIKeyQPVXXCCSELVKKM-UHFFFAOYSA-N
XLogP1.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 7-hydroxy-3,4,7-trimethylisochromene-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3,4,7-trimethylisochromene-6,8-dione?
The IUPAC name of 7-hydroxy-3,4,7-trimethylisochromene-6,8-dione (CID 163159990) is 7-hydroxy-3,4,7-trimethylisochromene-6,8-dione.
What is the SMILES notation for 7-hydroxy-3,4,7-trimethylisochromene-6,8-dione?
The canonical SMILES for 7-hydroxy-3,4,7-trimethylisochromene-6,8-dione is CC1=C(C)C2=CC(=O)C(C)(O)C(=O)C2=CO1.
What is the InChIKey of 7-hydroxy-3,4,7-trimethylisochromene-6,8-dione?
The InChIKey is QPVXXCCSELVKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-6-7(2)16-5-9-8(6)4-10(13)12(3,15)11(9)14/h4-5,15H,1-3H3.
What are the key properties of 7-hydroxy-3,4,7-trimethylisochromene-6,8-dione?
7-hydroxy-3,4,7-trimethylisochromene-6,8-dione has a molecular weight of 220.22 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,4,7-trimethylisochromene-6,8-dione is sourced from PubChem (CID 163159990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).