(1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol

C21H26O3 — CID 638873

IUPAC(1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol
SMILESC/C(=C\[C@@H](O)C/C(C)=C/CCc1ccoc1)C/C=C/c1ccoc1
InChIInChI=1S/C21H26O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h3,6-7,9-13,15-16,21-22H,4-5,8,14H2,1-2H3/b7-3+,17-13+,18-6+/t21-/m1/s1
InChIKeySIXUXMXDQFOIKA-DXHCCZSWSA-N
MW326.44 g/mol
LogP5.55
Rot. Bonds9

About (1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol

(1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol (PubChem CID 638873) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol.

Molecular Properties

Compound Name(1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol
PubChem CID638873
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol
SMILESC/C(=C\[C@@H](O)C/C(C)=C/CCc1ccoc1)C/C=C/c1ccoc1
InChIInChI=1S/C21H26O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h3,6-7,9-13,15-16,21-22H,4-5,8,14H2,1-2H3/b7-3+,17-13+,18-6+/t21-/m1/s1
InChIKeySIXUXMXDQFOIKA-DXHCCZSWSA-N
XLogP5.55
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol?
The IUPAC name of (1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol (CID 638873) is (1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol.
What is the SMILES notation for (1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol?
The canonical SMILES for (1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol is C/C(=C\[C@@H](O)C/C(C)=C/CCc1ccoc1)C/C=C/c1ccoc1.
What is the InChIKey of (1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol?
The InChIKey is SIXUXMXDQFOIKA-DXHCCZSWSA-N. The full InChI is InChI=1S/C21H26O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h3,6-7,9-13,15-16,21-22H,4-5,8,14H2,1-2H3/b7-3+,17-13+,18-6+/t21-/m1/s1.
What are the key properties of (1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol?
(1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol has a molecular weight of 326.44 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6S,8E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-1,4,8-trien-6-ol is sourced from PubChem (CID 638873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).