2-[2-[(2S)-2-[(E)-3-[(2R)-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 162847286

IUPAC2-[2-[(2S)-2-[(E)-3-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
SMILESCO[C@@]1(/C=C(\C)C[C@H]2C=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/b14-10+/t18-,21+/m0/s1
InChIKeyOVTFNRUPJPIJDK-ABAPZYFKSA-N
MW374.43 g/mol
LogP3.34
Rot. Bonds8

About 2-[2-[(2S)-2-[(E)-3-[(2R)-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-[(2S)-2-[(E)-3-[(2R)-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 162847286) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[2-[(2S)-2-[(E)-3-[(2R)-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-[(2S)-2-[(E)-3-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
PubChem CID162847286
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name2-[2-[(2S)-2-[(E)-3-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
SMILESCO[C@@]1(/C=C(\C)C[C@H]2C=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/b14-10+/t18-,21+/m0/s1
InChIKeyOVTFNRUPJPIJDK-ABAPZYFKSA-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'}

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Related Compounds

16-Oxosarcoglaucol Acetate
CID 11384096
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
Squamostanal A
CID 85308895
Caucanolide A
CID 11624964
Caucanolide D
CID 11653667
(5S)-2,5-Dihydro-5-methyl-2-oxo-3-furantridecanal
CID 10902491
methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
CID 11110711
[(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate
CID 162995408
[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate
CID 163092781
methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
CID 163189192
2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one
CID 11718390
[4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate
CID 25215301

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-[(E)-3-[(2R)-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-[(2S)-2-[(E)-3-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal (CID 162847286) is 2-[2-[(2S)-2-[(E)-3-[(2R)-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-[(2S)-2-[(E)-3-[(2R)-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-[(2S)-2-[(E)-3-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal is CO[C@@]1(/C=C(\C)C[C@H]2C=C(CCC(C=O)=C(C)C)C(=O)O2)C=C(C)C(=O)O1.
What is the InChIKey of 2-[2-[(2S)-2-[(E)-3-[(2R)-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-ABAPZYFKSA-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/b14-10+/t18-,21+/m0/s1.
What are the key properties of 2-[2-[(2S)-2-[(E)-3-[(2R)-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-[(2S)-2-[(E)-3-[(2R)-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-[(2S)-2-[(E)-3-[(2R)-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 162847286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).