5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one

C25H28O5 — CID 74051286

IUPAC5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one
SMILESCC(C=CCC(C)C=C1C=C(CO)C(=O)O1)=CCCc1coc(Cc2ccoc2)c1
InChIInChI=1S/C25H28O5/c1-18(5-3-7-19(2)11-24-14-22(15-26)25(27)30-24)6-4-8-20-12-23(29-17-20)13-21-9-10-28-16-21/h3,5-6,9-12,14,16-17,19,26H,4,7-8,13,15H2,1-2H3
InChIKeyARINKCAHTYUDEB-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.28
Rot. Bonds10

About 5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one

5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one (PubChem CID 74051286) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one.

Molecular Properties

Compound Name5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one
PubChem CID74051286
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one
SMILESCC(C=CCC(C)C=C1C=C(CO)C(=O)O1)=CCCc1coc(Cc2ccoc2)c1
InChIInChI=1S/C25H28O5/c1-18(5-3-7-19(2)11-24-14-22(15-26)25(27)30-24)6-4-8-20-12-23(29-17-20)13-21-9-10-28-16-21/h3,5-6,9-12,14,16-17,19,26H,4,7-8,13,15H2,1-2H3
InChIKeyARINKCAHTYUDEB-UHFFFAOYSA-N
XLogP5.28
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one?
The IUPAC name of 5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one (CID 74051286) is 5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one.
What is the SMILES notation for 5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one?
The canonical SMILES for 5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one is CC(C=CCC(C)C=C1C=C(CO)C(=O)O1)=CCCc1coc(Cc2ccoc2)c1.
What is the InChIKey of 5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one?
The InChIKey is ARINKCAHTYUDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c1-18(5-3-7-19(2)11-24-14-22(15-26)25(27)30-24)6-4-8-20-12-23(29-17-20)13-21-9-10-28-16-21/h3,5-6,9-12,14,16-17,19,26H,4,7-8,13,15H2,1-2H3.
What are the key properties of 5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one?
5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one has a molecular weight of 408.49 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-4,6-dienylidene]-3-(hydroxymethyl)furan-2-one is sourced from PubChem (CID 74051286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).