4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol

C29H34O4 — CID 6479925

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(CC=C(C)C)c1-c1cc2ccc(O)cc2o1
InChIInChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-14-24-26(32)17-25(31)23(13-9-19(3)4)29(24)28-15-21-11-12-22(30)16-27(21)33-28/h7,9-12,15-17,30-32H,6,8,13-14H2,1-5H3/b20-10+
InChIKeySYIDABHGIYOYPG-KEBDBYFISA-N
MW446.59 g/mol
LogP7.96
Rot. Bonds8

About 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol (PubChem CID 6479925) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol
PubChem CID6479925
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(CC=C(C)C)c1-c1cc2ccc(O)cc2o1
InChIInChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-14-24-26(32)17-25(31)23(13-9-19(3)4)29(24)28-15-21-11-12-22(30)16-27(21)33-28/h7,9-12,15-17,30-32H,6,8,13-14H2,1-5H3/b20-10+
InChIKeySYIDABHGIYOYPG-KEBDBYFISA-N
XLogP7.96
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol (CID 6479925) is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol is CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(CC=C(C)C)c1-c1cc2ccc(O)cc2o1.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol?
The InChIKey is SYIDABHGIYOYPG-KEBDBYFISA-N. The full InChI is InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-14-24-26(32)17-25(31)23(13-9-19(3)4)29(24)28-15-21-11-12-22(30)16-27(21)33-28/h7,9-12,15-17,30-32H,6,8,13-14H2,1-5H3/b20-10+.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol?
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol has a molecular weight of 446.59 g/mol, XLogP of 7.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol is sourced from PubChem (CID 6479925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).