ethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate

C13H14O5 — CID 123538430

IUPACethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate
SMILESCCOC(=O)C(O)c1oc2cccc(C)c2c1O
InChIInChI=1S/C13H14O5/c1-3-17-13(16)11(15)12-10(14)9-7(2)5-4-6-8(9)18-12/h4-6,11,14-15H,3H2,1-2H3
InChIKeyVHSXAMOXFQJYTE-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.04
Rot. Bonds3

About ethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate

ethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate (PubChem CID 123538430) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate
PubChem CID123538430
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Nameethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate
SMILESCCOC(=O)C(O)c1oc2cccc(C)c2c1O
InChIInChI=1S/C13H14O5/c1-3-17-13(16)11(15)12-10(14)9-7(2)5-4-6-8(9)18-12/h4-6,11,14-15H,3H2,1-2H3
InChIKeyVHSXAMOXFQJYTE-UHFFFAOYSA-N
XLogP2.04
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate (CID 123538430) is ethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate is CCOC(=O)C(O)c1oc2cccc(C)c2c1O.
What is the InChIKey of ethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate?
The InChIKey is VHSXAMOXFQJYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-3-17-13(16)11(15)12-10(14)9-7(2)5-4-6-8(9)18-12/h4-6,11,14-15H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate?
ethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate has a molecular weight of 250.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(3-hydroxy-4-methyl-1-benzofuran-2-yl)acetate is sourced from PubChem (CID 123538430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).