ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

C12H16O5 — CID 12051602

IUPACethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1(O)COC2=C1C(=O)CC(C)C2
InChIInChI=1S/C12H16O5/c1-3-16-11(14)12(15)6-17-9-5-7(2)4-8(13)10(9)12/h7,15H,3-6H2,1-2H3
InChIKeyNOFSZOSDQLZPLC-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.56
Rot. Bonds2

About ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 12051602) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID12051602
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1(O)COC2=C1C(=O)CC(C)C2
InChIInChI=1S/C12H16O5/c1-3-16-11(14)12(15)6-17-9-5-7(2)4-8(13)10(9)12/h7,15H,3-6H2,1-2H3
InChIKeyNOFSZOSDQLZPLC-UHFFFAOYSA-N
XLogP0.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate 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 ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CID 12051602) is ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate is CCOC(=O)C1(O)COC2=C1C(=O)CC(C)C2.
What is the InChIKey of ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is NOFSZOSDQLZPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-16-11(14)12(15)6-17-9-5-7(2)4-8(13)10(9)12/h7,15H,3-6H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 12051602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).