2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal

C21H26O6 — CID 73043254

IUPAC2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
SMILESCOC1(C=C(C)CC2C=C(CCC(C=O)=C(C)C)C(=O)O2)C=C(C)C(=O)O1
InChIInChI=1S/C21H26O6/c1-13(2)17(12-22)7-6-16-9-18(26-20(16)24)8-14(3)10-21(25-5)11-15(4)19(23)27-21/h9-12,18H,6-8H2,1-5H3
InChIKeyOVTFNRUPJPIJDK-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.34
Rot. Bonds8

About 2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal

2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal (PubChem CID 73043254) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal.

Molecular Properties

Compound Name2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
PubChem CID73043254
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
SMILESCOC1(C=C(C)CC2C=C(CCC(C=O)=C(C)C)C(=O)O2)C=C(C)C(=O)O1
InChIInChI=1S/C21H26O6/c1-13(2)17(12-22)7-6-16-9-18(26-20(16)24)8-14(3)10-21(25-5)11-15(4)19(23)27-21/h9-12,18H,6-8H2,1-5H3
InChIKeyOVTFNRUPJPIJDK-UHFFFAOYSA-N
XLogP3.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal with MolForge

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Related Compounds

2-[2-[(2R)-2-[(2S,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
CID 11552520
4-(bromomethyl)-2-[(Z)-2-methylbut-2-enyl]-2H-furan-5-one;ethane
CID 176937334
5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one
CID 163108186
(2R)-4-(4,8-dimethylnona-3,7-dienyl)-2-hydroxy-2H-furan-5-one
CID 162932378
(2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid
CID 74767940
3,5-dimethyl-5-(2-oxopropyl)furan-2-one
CID 12997058
7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one
CID 92529317
3-[(2R)-4-(3-chloropropyl)-5-oxo-2H-furan-2-yl]propanoic acid
CID 101361915
2-hydroxy-4-methyl-2H-furan-5-one
CID 5279300
(2R)-4-ethyl-2-hydroxy-2H-furan-5-one
CID 124583750
4-[(3E)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]-2-methoxy-2H-furan-5-one
CID 10779138
4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one
CID 162921781

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
The IUPAC name of 2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal (CID 73043254) is 2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal.
What is the SMILES notation for 2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
The canonical SMILES for 2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal is COC1(C=C(C)CC2C=C(CCC(C=O)=C(C)C)C(=O)O2)C=C(C)C(=O)O1.
What is the InChIKey of 2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
The InChIKey is OVTFNRUPJPIJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-13(2)17(12-22)7-6-16-9-18(26-20(16)24)8-14(3)10-21(25-5)11-15(4)19(23)27-21/h9-12,18H,6-8H2,1-5H3.
What are the key properties of 2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal has a molecular weight of 374.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal is sourced from PubChem (CID 73043254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).