dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate

C15H16O11 — CID 102257114

IUPACdimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate
SMILESCOC(=O)/C=C/OC1=C(C(=O)OC)C(CC(=O)OC)(C(=O)OC)OC1=O
InChIInChI=1S/C15H16O11/c1-21-8(16)5-6-25-11-10(12(18)23-3)15(14(20)24-4,26-13(11)19)7-9(17)22-2/h5-6H,7H2,1-4H3/b6-5+
InChIKeyRCNYEBSIZXNEDT-AATRIKPKSA-N
MW372.28 g/mol
LogP-0.85
Rot. Bonds7

About dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate

dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate (PubChem CID 102257114) has the molecular formula C15H16O11 and a molecular weight of 372.28 g/mol. Its IUPAC name is dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate
PubChem CID102257114
Molecular FormulaC15H16O11
Molecular Weight372.28 g/mol
Exact Mass372.07
IUPAC Namedimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate
SMILESCOC(=O)/C=C/OC1=C(C(=O)OC)C(CC(=O)OC)(C(=O)OC)OC1=O
InChIInChI=1S/C15H16O11/c1-21-8(16)5-6-25-11-10(12(18)23-3)15(14(20)24-4,26-13(11)19)7-9(17)22-2/h5-6H,7H2,1-4H3/b6-5+
InChIKeyRCNYEBSIZXNEDT-AATRIKPKSA-N
XLogP-0.85
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate with MolForge

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Related Compounds

1,6-Diethyl 2,5-anhydro-3-deoxy-3-(ethoxycarbonyl)-4-c-(ethoxycarbonyl)hex-2-enarate
CID 237618
Ethyl 2-(2-ethoxycarbonyl-5-oxooxolan-3-yl)-5-oxofuran-2-carboxylate
CID 377938
4-Allyloxycarbonyl-2-ethoxycarbonyl-5-methyl-2,3-dihydrofuran
CID 129797752
methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate
CID 135016019
2-Acetyloxy-5-ethoxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid
CID 87997821
Triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate
CID 174943830
methyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate
CID 11162314
tetraethyl (2S,3S)-3-hydroxy-2H-furan-2,3,4,5-tetracarboxylate
CID 92234741
tetraethyl (2R,3S)-3-hydroxy-2H-furan-2,3,4,5-tetracarboxylate
CID 92234742
tetraethyl (2S,3R)-3-hydroxy-2H-furan-2,3,4,5-tetracarboxylate
CID 92234743
tetraethyl (2R,3R)-3-hydroxy-2H-furan-2,3,4,5-tetracarboxylate
CID 92234744
tetratert-butyl (2S,3R)-3-hydroxy-2H-furan-2,3,4,5-tetracarboxylate
CID 101164675

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate?
The IUPAC name of dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate (CID 102257114) is dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate is COC(=O)/C=C/OC1=C(C(=O)OC)C(CC(=O)OC)(C(=O)OC)OC1=O.
What is the InChIKey of dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate?
The InChIKey is RCNYEBSIZXNEDT-AATRIKPKSA-N. The full InChI is InChI=1S/C15H16O11/c1-21-8(16)5-6-25-11-10(12(18)23-3)15(14(20)24-4,26-13(11)19)7-9(17)22-2/h5-6H,7H2,1-4H3/b6-5+.
What are the key properties of dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate?
dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate has a molecular weight of 372.28 g/mol, XLogP of -0.85, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate is sourced from PubChem (CID 102257114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).