8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol

C25H30O6 — CID 162842717

IUPAC8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol
SMILESCOc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1CC=C(C)CCC(O)C(C)(C)O
InChIInChI=1S/C25H30O6/c1-15(6-10-24(28)25(2,3)29)5-9-19-20(12-18(27)14-22(19)30-4)23-11-16-7-8-17(26)13-21(16)31-23/h5,7-8,11-14,24,26-29H,6,9-10H2,1-4H3
InChIKeyXPAFKAREYVZGQS-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.92
Rot. Bonds8

About 8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol

8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol (PubChem CID 162842717) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol.

Molecular Properties

Compound Name8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol
PubChem CID162842717
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol
SMILESCOc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1CC=C(C)CCC(O)C(C)(C)O
InChIInChI=1S/C25H30O6/c1-15(6-10-24(28)25(2,3)29)5-9-19-20(12-18(27)14-22(19)30-4)23-11-16-7-8-17(26)13-21(16)31-23/h5,7-8,11-14,24,26-29H,6,9-10H2,1-4H3
InChIKeyXPAFKAREYVZGQS-UHFFFAOYSA-N
XLogP4.92
TPSA103.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol
CID 177490858
2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol
CID 162917436
2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol
CID 162917437
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
5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one
CID 162997795
(E)-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-ene-2,3-diol
CID 70594960
2-(2-hydroxy-4-methoxyphenyl)-1-benzofuran-6-ol
CID 641806
3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one
CID 163167406
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
2-(4-methoxyphenyl)-1-benzofuran-6-ol
CID 14887928
5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one
CID 162859073
6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 163052210

Frequently Asked Questions

What is the IUPAC name of 8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol?
The IUPAC name of 8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol (CID 162842717) is 8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol.
What is the SMILES notation for 8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol?
The canonical SMILES for 8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol is COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1CC=C(C)CCC(O)C(C)(C)O.
What is the InChIKey of 8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol?
The InChIKey is XPAFKAREYVZGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-15(6-10-24(28)25(2,3)29)5-9-19-20(12-18(27)14-22(19)30-4)23-11-16-7-8-17(26)13-21(16)31-23/h5,7-8,11-14,24,26-29H,6,9-10H2,1-4H3.
What are the key properties of 8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol?
8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol has a molecular weight of 426.51 g/mol, XLogP of 4.92, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol is sourced from PubChem (CID 162842717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).