2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

C40H36O9 — CID 10532385

IUPAC2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)c(O)cc2c(Cc3cc4c(cc3O)OCc3c-4oc4cc(O)ccc34)c(-c3ccc(O)cc3O)oc12
InChIInChI=1S/C40H36O9/c1-20(2)5-4-6-21(3)7-10-27-37(46)34(45)17-29-28(38(49-39(27)29)26-12-9-23(41)15-33(26)44)13-22-14-30-35(18-32(22)43)47-19-31-25-11-8-24(42)16-36(25)48-40(30)31/h5,7-9,11-12,14-18,41-46H,4,6,10,13,19H2,1-3H3/b21-7+
InChIKeyDMXCZIUMBYRKQW-QPSGOUHRSA-N
MW660.72 g/mol
LogP9.47
Rot. Bonds8

About 2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol (PubChem CID 10532385) has the molecular formula C40H36O9 and a molecular weight of 660.72 g/mol. Its IUPAC name is 2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol.

Molecular Properties

Compound Name2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
PubChem CID10532385
Molecular FormulaC40H36O9
Molecular Weight660.72 g/mol
Exact Mass660.24
IUPAC Name2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)c(O)cc2c(Cc3cc4c(cc3O)OCc3c-4oc4cc(O)ccc34)c(-c3ccc(O)cc3O)oc12
InChIInChI=1S/C40H36O9/c1-20(2)5-4-6-21(3)7-10-27-37(46)34(45)17-29-28(38(49-39(27)29)26-12-9-23(41)15-33(26)44)13-22-14-30-35(18-32(22)43)47-19-31-25-11-8-24(42)16-36(25)48-40(30)31/h5,7-9,11-12,14-18,41-46H,4,6,10,13,19H2,1-3H3/b21-7+
InChIKeyDMXCZIUMBYRKQW-QPSGOUHRSA-N
XLogP9.47
TPSA156.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 59.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The IUPAC name of 2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol (CID 10532385) is 2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol.
What is the SMILES notation for 2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The canonical SMILES for 2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol is CC(C)=CCC/C(C)=C/Cc1c(O)c(O)cc2c(Cc3cc4c(cc3O)OCc3c-4oc4cc(O)ccc34)c(-c3ccc(O)cc3O)oc12.
What is the InChIKey of 2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The InChIKey is DMXCZIUMBYRKQW-QPSGOUHRSA-N. The full InChI is InChI=1S/C40H36O9/c1-20(2)5-4-6-21(3)7-10-27-37(46)34(45)17-29-28(38(49-39(27)29)26-12-9-23(41)15-33(26)44)13-22-14-30-35(18-32(22)43)47-19-31-25-11-8-24(42)16-36(25)48-40(30)31/h5,7-9,11-12,14-18,41-46H,4,6,10,13,19H2,1-3H3/b21-7+.
What are the key properties of 2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol has a molecular weight of 660.72 g/mol, XLogP of 9.47, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dihydroxy-1-benzofuran-3-yl]methyl]-6H-[1]benzofuro[3,2-c]chromene-3,9-diol is sourced from PubChem (CID 10532385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).