methyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate

C16H20O9 — CID 102257113

IUPACmethyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate
SMILESCOC(=O)/C=C/OC1=C(C)C(CCC(=O)OC)(CC(=O)OC)OC1=O
InChIInChI=1S/C16H20O9/c1-10-14(24-8-6-12(18)22-3)15(20)25-16(10,9-13(19)23-4)7-5-11(17)21-2/h6,8H,5,7,9H2,1-4H3/b8-6+
InChIKeyIAEKFJUFFXZTBI-SOFGYWHQSA-N
MW356.33 g/mol
LogP0.78
Rot. Bonds8

About methyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate

methyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate (PubChem CID 102257113) has the molecular formula C16H20O9 and a molecular weight of 356.33 g/mol. Its IUPAC name is methyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate
PubChem CID102257113
Molecular FormulaC16H20O9
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Namemethyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate
SMILESCOC(=O)/C=C/OC1=C(C)C(CCC(=O)OC)(CC(=O)OC)OC1=O
InChIInChI=1S/C16H20O9/c1-10-14(24-8-6-12(18)22-3)15(20)25-16(10,9-13(19)23-4)7-5-11(17)21-2/h6,8H,5,7,9H2,1-4H3/b8-6+
InChIKeyIAEKFJUFFXZTBI-SOFGYWHQSA-N
XLogP0.78
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

diethyl (E)-5-acetyloxy-3-methoxy-5-propanoylhex-2-enedioate
CID 16007273
3-[2-(Carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid
CID 10900853
Methyl 6,9-ditert-butyl-3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
CID 15470693
Methyl 2-[2-(3-acetyloxypropyl)-5-oxofuran-2-yl]acetate
CID 24978226
methyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate
CID 102257110
dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate
CID 102257114
ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate
CID 102273424
methyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate
CID 102273425
ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
CID 102273426

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate?
The IUPAC name of methyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate (CID 102257113) is methyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate?
The canonical SMILES for methyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate is COC(=O)/C=C/OC1=C(C)C(CCC(=O)OC)(CC(=O)OC)OC1=O.
What is the InChIKey of methyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate?
The InChIKey is IAEKFJUFFXZTBI-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H20O9/c1-10-14(24-8-6-12(18)22-3)15(20)25-16(10,9-13(19)23-4)7-5-11(17)21-2/h6,8H,5,7,9H2,1-4H3/b8-6+.
What are the key properties of methyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate?
methyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate has a molecular weight of 356.33 g/mol, XLogP of 0.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate is sourced from PubChem (CID 102257113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).