7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one

C12H8O6 — CID 25066560

IUPAC7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one
SMILESCc1cc2oc3cc(O)c(O)c(O)c3c2c(=O)o1
InChIInChI=1S/C12H8O6/c1-4-2-6-9(12(16)17-4)8-7(18-6)3-5(13)10(14)11(8)15/h2-3,13-15H,1H3
InChIKeyBYPYTMUISXPKAB-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.96
Rot. Bonds

About 7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one

7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one (PubChem CID 25066560) has the molecular formula C12H8O6 and a molecular weight of 248.19 g/mol. Its IUPAC name is 7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one.

Molecular Properties

Compound Name7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one
PubChem CID25066560
Molecular FormulaC12H8O6
Molecular Weight248.19 g/mol
Exact Mass248.03
IUPAC Name7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one
SMILESCc1cc2oc3cc(O)c(O)c(O)c3c2c(=O)o1
InChIInChI=1S/C12H8O6/c1-4-2-6-9(12(16)17-4)8-7(18-6)3-5(13)10(14)11(8)15/h2-3,13-15H,1H3
InChIKeyBYPYTMUISXPKAB-UHFFFAOYSA-N
XLogP1.96
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one?
The IUPAC name of 7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one (CID 25066560) is 7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one.
What is the SMILES notation for 7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one?
The canonical SMILES for 7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one is Cc1cc2oc3cc(O)c(O)c(O)c3c2c(=O)o1.
What is the InChIKey of 7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one?
The InChIKey is BYPYTMUISXPKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O6/c1-4-2-6-9(12(16)17-4)8-7(18-6)3-5(13)10(14)11(8)15/h2-3,13-15H,1H3.
What are the key properties of 7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one?
7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one has a molecular weight of 248.19 g/mol, XLogP of 1.96, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one is sourced from PubChem (CID 25066560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).