6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione

C10H12O3 — CID 130427167

IUPAC6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione
SMILESCC1=CCC2C(=O)OC(=O)C2CC1
InChIInChI=1S/C10H12O3/c1-6-2-4-7-8(5-3-6)10(12)13-9(7)11/h2,7-8H,3-5H2,1H3
InChIKeyOMBAFFSWZUQDML-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.43
Rot. Bonds

About 6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione

6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione (PubChem CID 130427167) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione.

Molecular Properties

Compound Name6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione
PubChem CID130427167
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione
SMILESCC1=CCC2C(=O)OC(=O)C2CC1
InChIInChI=1S/C10H12O3/c1-6-2-4-7-8(5-3-6)10(12)13-9(7)11/h2,7-8H,3-5H2,1H3
InChIKeyOMBAFFSWZUQDML-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
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 6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-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 6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione?
The IUPAC name of 6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione (CID 130427167) is 6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione.
What is the SMILES notation for 6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione?
The canonical SMILES for 6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione is CC1=CCC2C(=O)OC(=O)C2CC1.
What is the InChIKey of 6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione?
The InChIKey is OMBAFFSWZUQDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-2-4-7-8(5-3-6)10(12)13-9(7)11/h2,7-8H,3-5H2,1H3.
What are the key properties of 6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione?
6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione has a molecular weight of 180.20 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione is sourced from PubChem (CID 130427167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).