Albafuran B

C24H26O4 — CID 14237687

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O
InChIInChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(26)11-18(12-22(20)27)23-13-17-8-9-19(25)14-24(17)28-23/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+
InChIKeyODASNNUHHLRPEL-FRKPEAEDSA-N
MW378.47 g/mol
LogP6.45
Rot. Bonds6

About Albafuran B

Albafuran B (PubChem CID 14237687) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol.

Molecular Properties

Compound NameAlbafuran B
PubChem CID14237687
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O
InChIInChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(26)11-18(12-22(20)27)23-13-17-8-9-19(25)14-24(17)28-23/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+
InChIKeyODASNNUHHLRPEL-FRKPEAEDSA-N
XLogP6.45
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze Albafuran B 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 Albafuran B?
The IUPAC name of Albafuran B (CID 14237687) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol.
What is the SMILES notation for Albafuran B?
The canonical SMILES for Albafuran B is CC(C)=CCC/C(C)=C/Cc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O.
What is the InChIKey of Albafuran B?
The InChIKey is ODASNNUHHLRPEL-FRKPEAEDSA-N. The full InChI is InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(26)11-18(12-22(20)27)23-13-17-8-9-19(25)14-24(17)28-23/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+.
What are the key properties of Albafuran B?
Albafuran B has a molecular weight of 378.47 g/mol, XLogP of 6.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Albafuran B is sourced from PubChem (CID 14237687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).