5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

C10H12O3 — CID 54120141

IUPAC5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1=CC2C(=O)OC(=O)C2CC1C
InChIInChI=1S/C10H12O3/c1-5-3-7-8(4-6(5)2)10(12)13-9(7)11/h3,6-8H,4H2,1-2H3
InChIKeyNNCDYDRHPJNKED-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.29
Rot. Bonds

About 5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 54120141) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID54120141
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1=CC2C(=O)OC(=O)C2CC1C
InChIInChI=1S/C10H12O3/c1-5-3-7-8(4-6(5)2)10(12)13-9(7)11/h3,6-8H,4H2,1-2H3
InChIKeyNNCDYDRHPJNKED-UHFFFAOYSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-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 5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (CID 54120141) is 5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is CC1=CC2C(=O)OC(=O)C2CC1C.
What is the InChIKey of 5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is NNCDYDRHPJNKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-5-3-7-8(4-6(5)2)10(12)13-9(7)11/h3,6-8H,4H2,1-2H3.
What are the key properties of 5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 180.20 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 54120141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).