5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione

C9H10O3 — CID 174961267

IUPAC5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione
SMILESCC1=CC(=O)C2COCC2C1=O
InChIInChI=1S/C9H10O3/c1-5-2-8(10)6-3-12-4-7(6)9(5)11/h2,6-7H,3-4H2,1H3
InChIKeyWTBZPOXIGKLIHN-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.35
Rot. Bonds

About 5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione

5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione (PubChem CID 174961267) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione.

Molecular Properties

Compound Name5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione
PubChem CID174961267
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione
SMILESCC1=CC(=O)C2COCC2C1=O
InChIInChI=1S/C9H10O3/c1-5-2-8(10)6-3-12-4-7(6)9(5)11/h2,6-7H,3-4H2,1H3
InChIKeyWTBZPOXIGKLIHN-UHFFFAOYSA-N
XLogP0.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-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 5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione?
The IUPAC name of 5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione (CID 174961267) is 5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione.
What is the SMILES notation for 5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione?
The canonical SMILES for 5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione is CC1=CC(=O)C2COCC2C1=O.
What is the InChIKey of 5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione?
The InChIKey is WTBZPOXIGKLIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-5-2-8(10)6-3-12-4-7(6)9(5)11/h2,6-7H,3-4H2,1H3.
What are the key properties of 5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione?
5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione has a molecular weight of 166.18 g/mol, XLogP of 0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3,3a,7a-tetrahydro-2-benzofuran-4,7-dione is sourced from PubChem (CID 174961267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).