4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one

C9H10O3 — CID 24973686

IUPAC4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one
SMILESC=C1C(=O)OC2CCCC(O)=C12
InChIInChI=1S/C9H10O3/c1-5-8-6(10)3-2-4-7(8)12-9(5)11/h7,10H,1-4H2
InChIKeyNMNBKLZVZUCNHP-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.46
Rot. Bonds

About 4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one

4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 24973686) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one
PubChem CID24973686
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one
SMILESC=C1C(=O)OC2CCCC(O)=C12
InChIInChI=1S/C9H10O3/c1-5-8-6(10)3-2-4-7(8)12-9(5)11/h7,10H,1-4H2
InChIKeyNMNBKLZVZUCNHP-UHFFFAOYSA-N
XLogP1.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one 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 4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of 4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one (CID 24973686) is 4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for 4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for 4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one is C=C1C(=O)OC2CCCC(O)=C12.
What is the InChIKey of 4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is NMNBKLZVZUCNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-5-8-6(10)3-2-4-7(8)12-9(5)11/h7,10H,1-4H2.
What are the key properties of 4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one?
4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 166.18 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylidene-5,6,7,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 24973686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).