diethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate

C16H20O6 — CID 18402236

IUPACdiethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C=C2OCCC2C=C1OC
InChIInChI=1S/C16H20O6/c1-4-20-15(17)14(16(18)21-5-2)11-9-12-10(6-7-22-12)8-13(11)19-3/h8-10H,4-7H2,1-3H3
InChIKeyGTOKQTYJKWICKD-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.87
Rot. Bonds5

About diethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate

diethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate (PubChem CID 18402236) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is diethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate
PubChem CID18402236
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namediethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C=C2OCCC2C=C1OC
InChIInChI=1S/C16H20O6/c1-4-20-15(17)14(16(18)21-5-2)11-9-12-10(6-7-22-12)8-13(11)19-3/h8-10H,4-7H2,1-3H3
InChIKeyGTOKQTYJKWICKD-UHFFFAOYSA-N
XLogP1.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 73054901
Methyl 2-[2-[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 162870635
Methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate
CID 53355306
diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate
CID 10522912
3,5-dimethoxy-2-[(5-oxo-3-prop-1-en-2-yl-2H-furan-4-yl)methoxymethyl]cyclohexa-2,5-diene-1,4-dione
CID 138984577
Ethyl 4,8-bis(methoxymethyl)-2-oxocyclohepta[b]furan-3-carboxylate
CID 101618220
Ethyl 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylate
CID 10264575
Ethyl 8-methoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate
CID 14830570
Ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate
CID 14830571
diethyl 2-(5-methoxy-3,7-dihydro-2H-1-benzofuran-6-ylidene)propanedioate
CID 53773929
ethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate
CID 67891909
methyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate
CID 67891911

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate?
The IUPAC name of diethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate (CID 18402236) is diethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate.
What is the SMILES notation for diethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate?
The canonical SMILES for diethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C1C=C2OCCC2C=C1OC.
What is the InChIKey of diethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate?
The InChIKey is GTOKQTYJKWICKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-4-20-15(17)14(16(18)21-5-2)11-9-12-10(6-7-22-12)8-13(11)19-3/h8-10H,4-7H2,1-3H3.
What are the key properties of diethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate?
diethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate has a molecular weight of 308.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-methoxy-3,3a-dihydro-2H-1-benzofuran-6-ylidene)propanedioate is sourced from PubChem (CID 18402236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).