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

C30H36O3 — CID 163473070

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc(-c2cc3ccc(C)cc3o2)c(CC=C(C)C)c1O
InChIInChI=1S/C30H36O3/c1-19(2)8-7-9-21(5)12-15-25-27(31)18-26(24(30(25)32)14-10-20(3)4)29-17-23-13-11-22(6)16-28(23)33-29/h8,10-13,16-18,31-32H,7,9,14-15H2,1-6H3/b21-12+
InChIKeyBYEJBLZHKILITG-CIAFOILYSA-N
MW444.62 g/mol
LogP8.56
Rot. Bonds8

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

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol (PubChem CID 163473070) has the molecular formula C30H36O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol
PubChem CID163473070
Molecular FormulaC30H36O3
Molecular Weight444.62 g/mol
Exact Mass444.27
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc(-c2cc3ccc(C)cc3o2)c(CC=C(C)C)c1O
InChIInChI=1S/C30H36O3/c1-19(2)8-7-9-21(5)12-15-25-27(31)18-26(24(30(25)32)14-10-20(3)4)29-17-23-13-11-22(6)16-28(23)33-29/h8,10-13,16-18,31-32H,7,9,14-15H2,1-6H3/b21-12+
InChIKeyBYEJBLZHKILITG-CIAFOILYSA-N
XLogP8.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 58.56
H-Bond Donors ≤ 52
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 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol (CID 163473070) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol is CC(C)=CCC/C(C)=C/Cc1c(O)cc(-c2cc3ccc(C)cc3o2)c(CC=C(C)C)c1O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol?
The InChIKey is BYEJBLZHKILITG-CIAFOILYSA-N. The full InChI is InChI=1S/C30H36O3/c1-19(2)8-7-9-21(5)12-15-25-27(31)18-26(24(30(25)32)14-10-20(3)4)29-17-23-13-11-22(6)16-28(23)33-29/h8,10-13,16-18,31-32H,7,9,14-15H2,1-6H3/b21-12+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol has a molecular weight of 444.62 g/mol, XLogP of 8.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol is sourced from PubChem (CID 163473070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).