(5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one

C25H34O4 — CID 54689793

About (5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one

(5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one (PubChem CID 54689793) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one.

Molecular Properties

• Compound Name: (5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one
• PubChem CID: 54689793
• Molecular Formula: C25H34O4
• Molecular Weight: 398.54 g/mol
• Exact Mass: 398.25
• IUPAC Name: (5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one
• SMILES: CC1=C(O)/C(=C\[C@@H](C)CCC[C@H](C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O
• InChI: InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h5,8-9,14-18,20,26H,6-7,10-13H2,1-4H3/b8-5+,19-9+,23-16+/t18-,20+/m1/s1
• InChIKey: XZFNRHCNBWUYAM-JUXMFKGUSA-N
• XLogP: 6.82
• TPSA: 59.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.54
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one?

The IUPAC name of (5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one (CID 54689793) is (5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one.

What is the SMILES notation for (5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one?

The canonical SMILES for (5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one is CC1=C(O)/C(=C\[C@@H](C)CCC[C@H](C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O.

What is the InChIKey of (5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one?

The InChIKey is XZFNRHCNBWUYAM-JUXMFKGUSA-N. The full InChI is InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h5,8-9,14-18,20,26H,6-7,10-13H2,1-4H3/b8-5+,19-9+,23-16+/t18-,20+/m1/s1.

What are the key properties of (5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one?

(5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one has a molecular weight of 398.54 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one is sourced from PubChem (CID 54689793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).