2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol

C25H28O4 — CID 5281332

IUPAC2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol
SMILESCOc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+
InChIKeyMQYYTNPXQXSQGM-CAOOACKPSA-N
MW392.50 g/mol
LogP6.75
Rot. Bonds7

About 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol

2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol (PubChem CID 5281332) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol.

Molecular Properties

Compound Name2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol
PubChem CID5281332
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol
SMILESCOc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+
InChIKeyMQYYTNPXQXSQGM-CAOOACKPSA-N
XLogP6.75
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol?
The IUPAC name of 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol (CID 5281332) is 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol.
What is the SMILES notation for 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol?
The canonical SMILES for 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol is COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol?
The InChIKey is MQYYTNPXQXSQGM-CAOOACKPSA-N. The full InChI is InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+.
What are the key properties of 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol?
2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol has a molecular weight of 392.50 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol is sourced from PubChem (CID 5281332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).