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

C17H20O11 — CID 102273425

IUPACmethyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate
SMILESCOC(=O)/C=C/OC1=C(CC(=O)OC)C(CCC(=O)OC)(C(=O)OC)OC1=O
InChIInChI=1S/C17H20O11/c1-23-11(18)5-7-17(16(22)26-4)10(9-13(20)25-3)14(15(21)28-17)27-8-6-12(19)24-2/h6,8H,5,7,9H2,1-4H3/b8-6+
InChIKeyHWACIGRBMSHOGQ-SOFGYWHQSA-N
MW400.34 g/mol
LogP-0.07
Rot. Bonds9

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

methyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate (PubChem CID 102273425) has the molecular formula C17H20O11 and a molecular weight of 400.34 g/mol. Its IUPAC name is methyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate
PubChem CID102273425
Molecular FormulaC17H20O11
Molecular Weight400.34 g/mol
Exact Mass400.10
IUPAC Namemethyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate
SMILESCOC(=O)/C=C/OC1=C(CC(=O)OC)C(CCC(=O)OC)(C(=O)OC)OC1=O
InChIInChI=1S/C17H20O11/c1-23-11(18)5-7-17(16(22)26-4)10(9-13(20)25-3)14(15(21)28-17)27-8-6-12(19)24-2/h6,8H,5,7,9H2,1-4H3/b8-6+
InChIKeyHWACIGRBMSHOGQ-SOFGYWHQSA-N
XLogP-0.07
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.34
LogP ≤ 5-0.07
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'}

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Related Compounds

Dimethyl 1-(2-ethylhexoxy)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 140117722
8a-O-methyl 3-O-propan-2-yl 2-methyl-5,6,7,8-tetrahydrocyclohepta[b]furan-3,8a-dicarboxylate
CID 101908129
ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate
CID 102257111
methyl 3-[2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-yl]propanoate
CID 102257113
dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate
CID 102257114
ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
CID 102273426
diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate
CID 122219239

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate?
The IUPAC name of 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) is methyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate is COC(=O)/C=C/OC1=C(CC(=O)OC)C(CCC(=O)OC)(C(=O)OC)OC1=O.
What is the InChIKey of methyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate?
The InChIKey is HWACIGRBMSHOGQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H20O11/c1-23-11(18)5-7-17(16(22)26-4)10(9-13(20)25-3)14(15(21)28-17)27-8-6-12(19)24-2/h6,8H,5,7,9H2,1-4H3/b8-6+.
What are the key properties of methyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate?
methyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate has a molecular weight of 400.34 g/mol, XLogP of -0.07, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate is sourced from PubChem (CID 102273425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).