4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol

C21H22O6 — CID 25243079

IUPAC4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol
SMILESCOc1cc2c(CO)c(-c3ccc(O)cc3O)oc2c(CC=C(C)C)c1O
InChIInChI=1S/C21H22O6/c1-11(2)4-6-14-19(25)18(26-3)9-15-16(10-22)20(27-21(14)15)13-7-5-12(23)8-17(13)24/h4-5,7-9,22-25H,6,10H2,1-3H3
InChIKeyCKVPUAIEQLSMGP-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.23
Rot. Bonds5

About 4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol

4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol (PubChem CID 25243079) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol
PubChem CID25243079
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol
SMILESCOc1cc2c(CO)c(-c3ccc(O)cc3O)oc2c(CC=C(C)C)c1O
InChIInChI=1S/C21H22O6/c1-11(2)4-6-14-19(25)18(26-3)9-15-16(10-22)20(27-21(14)15)13-7-5-12(23)8-17(13)24/h4-5,7-9,22-25H,6,10H2,1-3H3
InChIKeyCKVPUAIEQLSMGP-UHFFFAOYSA-N
XLogP4.23
TPSA103.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol (CID 25243079) is 4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol is COc1cc2c(CO)c(-c3ccc(O)cc3O)oc2c(CC=C(C)C)c1O.
What is the InChIKey of 4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol?
The InChIKey is CKVPUAIEQLSMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-11(2)4-6-14-19(25)18(26-3)9-15-16(10-22)20(27-21(14)15)13-7-5-12(23)8-17(13)24/h4-5,7-9,22-25H,6,10H2,1-3H3.
What are the key properties of 4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol?
4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol has a molecular weight of 370.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol is sourced from PubChem (CID 25243079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).