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

C29H34O4 — CID 162924996

IUPAC2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol
SMILESCC(C)=CCCC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)c(CC=C(C)C)c1O
InChIInChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-14-24-26(31)17-25(23(29(24)32)13-9-19(3)4)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
InChIKeyDXPXODNTDYQKTG-UHFFFAOYSA-N
MW446.59 g/mol
LogP7.96
Rot. Bonds8

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

2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol (PubChem CID 162924996) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol.

Molecular Properties

Compound Name2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol
PubChem CID162924996
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol
SMILESCC(C)=CCCC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)c(CC=C(C)C)c1O
InChIInChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-14-24-26(31)17-25(23(29(24)32)13-9-19(3)4)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
InChIKeyDXPXODNTDYQKTG-UHFFFAOYSA-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'}

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Related Compounds

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
(2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol
CID 102251663
4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol
CID 167430937
2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dienyl)-7-hydroxychromen-4-one
CID 71438276
2-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 91394077
8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol
CID 162842717
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one
CID 11518330
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 14163455
4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
8-(3,7-dimethylocta-2,6-dienyl)-1,3,5,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 85122962
5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 11825998
2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol
CID 162917436

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol?
The IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol (CID 162924996) is 2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol.
What is the SMILES notation for 2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol?
The canonical SMILES for 2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol is CC(C)=CCCC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)c(CC=C(C)C)c1O.
What is the InChIKey of 2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol?
The InChIKey is DXPXODNTDYQKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-14-24-26(31)17-25(23(29(24)32)13-9-19(3)4)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.
What are the key properties of 2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol?
2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(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 2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol is sourced from PubChem (CID 162924996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).