(3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione

C11H12O3 — CID 102202945

IUPAC(3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione
SMILESC=C1C(=O)O[C@@]2(CC)C=CC(=O)C[C@@H]12
InChIInChI=1S/C11H12O3/c1-3-11-5-4-8(12)6-9(11)7(2)10(13)14-11/h4-5,9H,2-3,6H2,1H3/t9-,11-/m0/s1
InChIKeyYMRSZVXFKLZGBJ-ONGXEEELSA-N
MW192.21 g/mol
LogP1.39
Rot. Bonds1

About (3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione

(3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione (PubChem CID 102202945) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione
PubChem CID102202945
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione
SMILESC=C1C(=O)O[C@@]2(CC)C=CC(=O)C[C@@H]12
InChIInChI=1S/C11H12O3/c1-3-11-5-4-8(12)6-9(11)7(2)10(13)14-11/h4-5,9H,2-3,6H2,1H3/t9-,11-/m0/s1
InChIKeyYMRSZVXFKLZGBJ-ONGXEEELSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-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 (3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione?
The IUPAC name of (3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione (CID 102202945) is (3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione.
What is the SMILES notation for (3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione?
The canonical SMILES for (3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione is C=C1C(=O)O[C@@]2(CC)C=CC(=O)C[C@@H]12.
What is the InChIKey of (3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione?
The InChIKey is YMRSZVXFKLZGBJ-ONGXEEELSA-N. The full InChI is InChI=1S/C11H12O3/c1-3-11-5-4-8(12)6-9(11)7(2)10(13)14-11/h4-5,9H,2-3,6H2,1H3/t9-,11-/m0/s1.
What are the key properties of (3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione?
(3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione has a molecular weight of 192.21 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione is sourced from PubChem (CID 102202945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).