diethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate

C15H18O7 — CID 4301584

IUPACdiethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2c(OC)cccc2C1O
InChIInChI=1S/C15H18O7/c1-4-20-13(17)15(14(18)21-5-2)12(16)9-7-6-8-10(19-3)11(9)22-15/h6-8,12,16H,4-5H2,1-3H3
InChIKeyUTEBKOHNXIQNFD-UHFFFAOYSA-N
MW310.30 g/mol
LogP0.99
Rot. Bonds5

About diethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate

diethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate (PubChem CID 4301584) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is diethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate
PubChem CID4301584
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Namediethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2c(OC)cccc2C1O
InChIInChI=1S/C15H18O7/c1-4-20-13(17)15(14(18)21-5-2)12(16)9-7-6-8-10(19-3)11(9)22-15/h6-8,12,16H,4-5H2,1-3H3
InChIKeyUTEBKOHNXIQNFD-UHFFFAOYSA-N
XLogP0.99
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate?
The IUPAC name of diethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate (CID 4301584) is diethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate?
The canonical SMILES for diethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2c(OC)cccc2C1O.
What is the InChIKey of diethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate?
The InChIKey is UTEBKOHNXIQNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-4-20-13(17)15(14(18)21-5-2)12(16)9-7-6-8-10(19-3)11(9)22-15/h6-8,12,16H,4-5H2,1-3H3.
What are the key properties of diethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate?
diethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate has a molecular weight of 310.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-hydroxy-7-methoxy-3H-1-benzofuran-2,2-dicarboxylate is sourced from PubChem (CID 4301584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).