5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione

C13H8O6 — CID 137276862

IUPAC5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione
SMILESCc1occ2c1C(=O)c1c(cc(O)c(O)c1O)C2=O
InChIInChI=1S/C13H8O6/c1-4-8-6(3-19-4)10(15)5-2-7(14)11(16)13(18)9(5)12(8)17/h2-3,14,16,18H,1H3
InChIKeyNHQJJIBBRBKQQZ-UHFFFAOYSA-N
MW260.20 g/mol
LogP1.48
Rot. Bonds

About 5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione

5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione (PubChem CID 137276862) has the molecular formula C13H8O6 and a molecular weight of 260.20 g/mol. Its IUPAC name is 5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione.

Molecular Properties

Compound Name5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione
PubChem CID137276862
Molecular FormulaC13H8O6
Molecular Weight260.20 g/mol
Exact Mass260.03
IUPAC Name5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione
SMILESCc1occ2c1C(=O)c1c(cc(O)c(O)c1O)C2=O
InChIInChI=1S/C13H8O6/c1-4-8-6(3-19-4)10(15)5-2-7(14)11(16)13(18)9(5)12(8)17/h2-3,14,16,18H,1H3
InChIKeyNHQJJIBBRBKQQZ-UHFFFAOYSA-N
XLogP1.48
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione?
The IUPAC name of 5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione (CID 137276862) is 5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione.
What is the SMILES notation for 5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione?
The canonical SMILES for 5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione is Cc1occ2c1C(=O)c1c(cc(O)c(O)c1O)C2=O.
What is the InChIKey of 5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione?
The InChIKey is NHQJJIBBRBKQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O6/c1-4-8-6(3-19-4)10(15)5-2-7(14)11(16)13(18)9(5)12(8)17/h2-3,14,16,18H,1H3.
What are the key properties of 5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione?
5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione has a molecular weight of 260.20 g/mol, XLogP of 1.48, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione is sourced from PubChem (CID 137276862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).