3,6,7-trimethyl-1H-isochromene-5,8-dione

C12H12O3 — CID 134867323

IUPAC3,6,7-trimethyl-1H-isochromene-5,8-dione
SMILESCC1=CC2=C(CO1)C(=O)C(C)=C(C)C2=O
InChIInChI=1S/C12H12O3/c1-6-4-9-10(5-15-6)12(14)8(3)7(2)11(9)13/h4H,5H2,1-3H3
InChIKeyDDFDOTPPQDLCOS-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.71
Rot. Bonds

About 3,6,7-trimethyl-1H-isochromene-5,8-dione

3,6,7-trimethyl-1H-isochromene-5,8-dione (PubChem CID 134867323) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3,6,7-trimethyl-1H-isochromene-5,8-dione.

Molecular Properties

Compound Name3,6,7-trimethyl-1H-isochromene-5,8-dione
PubChem CID134867323
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3,6,7-trimethyl-1H-isochromene-5,8-dione
SMILESCC1=CC2=C(CO1)C(=O)C(C)=C(C)C2=O
InChIInChI=1S/C12H12O3/c1-6-4-9-10(5-15-6)12(14)8(3)7(2)11(9)13/h4H,5H2,1-3H3
InChIKeyDDFDOTPPQDLCOS-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 3,6,7-trimethyl-1H-isochromene-5,8-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 3,6,7-trimethyl-1H-isochromene-5,8-dione?
The IUPAC name of 3,6,7-trimethyl-1H-isochromene-5,8-dione (CID 134867323) is 3,6,7-trimethyl-1H-isochromene-5,8-dione.
What is the SMILES notation for 3,6,7-trimethyl-1H-isochromene-5,8-dione?
The canonical SMILES for 3,6,7-trimethyl-1H-isochromene-5,8-dione is CC1=CC2=C(CO1)C(=O)C(C)=C(C)C2=O.
What is the InChIKey of 3,6,7-trimethyl-1H-isochromene-5,8-dione?
The InChIKey is DDFDOTPPQDLCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-6-4-9-10(5-15-6)12(14)8(3)7(2)11(9)13/h4H,5H2,1-3H3.
What are the key properties of 3,6,7-trimethyl-1H-isochromene-5,8-dione?
3,6,7-trimethyl-1H-isochromene-5,8-dione has a molecular weight of 204.22 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trimethyl-1H-isochromene-5,8-dione is sourced from PubChem (CID 134867323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).