3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one

C15H12O6 — CID 132608727

IUPAC3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one
SMILESCc1cc(O)c(C2C(=O)Oc3c(O)cc(O)cc32)c(O)c1
InChIInChI=1S/C15H12O6/c1-6-2-9(17)13(10(18)3-6)12-8-4-7(16)5-11(19)14(8)21-15(12)20/h2-5,12,16-19H,1H3
InChIKeyJNPLJDOXWAOAQC-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.87
Rot. Bonds1

About 3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one

3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one (PubChem CID 132608727) has the molecular formula C15H12O6 and a molecular weight of 288.25 g/mol. Its IUPAC name is 3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one
PubChem CID132608727
Molecular FormulaC15H12O6
Molecular Weight288.25 g/mol
Exact Mass288.06
IUPAC Name3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one
SMILESCc1cc(O)c(C2C(=O)Oc3c(O)cc(O)cc32)c(O)c1
InChIInChI=1S/C15H12O6/c1-6-2-9(17)13(10(18)3-6)12-8-4-7(16)5-11(19)14(8)21-15(12)20/h2-5,12,16-19H,1H3
InChIKeyJNPLJDOXWAOAQC-UHFFFAOYSA-N
XLogP1.87
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one?
The IUPAC name of 3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one (CID 132608727) is 3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one.
What is the SMILES notation for 3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one?
The canonical SMILES for 3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one is Cc1cc(O)c(C2C(=O)Oc3c(O)cc(O)cc32)c(O)c1.
What is the InChIKey of 3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one?
The InChIKey is JNPLJDOXWAOAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O6/c1-6-2-9(17)13(10(18)3-6)12-8-4-7(16)5-11(19)14(8)21-15(12)20/h2-5,12,16-19H,1H3.
What are the key properties of 3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one?
3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one has a molecular weight of 288.25 g/mol, XLogP of 1.87, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one is sourced from PubChem (CID 132608727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).