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

C11H14O5 — CID 4169415

IUPACethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1(O)COC2=C1C(=O)CCC2
InChIInChI=1S/C11H14O5/c1-2-15-10(13)11(14)6-16-8-5-3-4-7(12)9(8)11/h14H,2-6H2,1H3
InChIKeyHISZWUFCZCXGSY-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.32
Rot. Bonds2

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

ethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 4169415) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID4169415
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Nameethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1(O)COC2=C1C(=O)CCC2
InChIInChI=1S/C11H14O5/c1-2-15-10(13)11(14)6-16-8-5-3-4-7(12)9(8)11/h14H,2-6H2,1H3
InChIKeyHISZWUFCZCXGSY-UHFFFAOYSA-N
XLogP0.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,7,14-trione
CID 118709293
(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione
CID 118709294
(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,14-dione
CID 118709295
ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 101373578
ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate
CID 134952552
Ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 12051602
ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate
CID 12051605
ethyl 3-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-4H-cyclohepta[b]furan-3-carboxylate
CID 18696566
Ethyl 3-hydroxy 4-oxo-6-methyl-2,3,4,5,6,7-hexahydrobenzofuran-3-carboxylic acid
CID 22730904
6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid
CID 56978910
Diethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate
CID 5232481
ethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 11572745

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CID 4169415) is ethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate is CCOC(=O)C1(O)COC2=C1C(=O)CCC2.
What is the InChIKey of ethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is HISZWUFCZCXGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-15-10(13)11(14)6-16-8-5-3-4-7(12)9(8)11/h14H,2-6H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
ethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 4169415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).