3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione

C11H10O5 — CID 77050772

IUPAC3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione
SMILESCOC1=CC(=O)c2oc(C)c(CO)c2C1=O
InChIInChI=1S/C11H10O5/c1-5-6(4-12)9-10(14)8(15-2)3-7(13)11(9)16-5/h3,12H,4H2,1-2H3
InChIKeyXHUVIOUEAOATEB-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.99
Rot. Bonds2

About 3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione

3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione (PubChem CID 77050772) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione
PubChem CID77050772
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione
SMILESCOC1=CC(=O)c2oc(C)c(CO)c2C1=O
InChIInChI=1S/C11H10O5/c1-5-6(4-12)9-10(14)8(15-2)3-7(13)11(9)16-5/h3,12H,4H2,1-2H3
InChIKeyXHUVIOUEAOATEB-UHFFFAOYSA-N
XLogP0.99
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione?
The IUPAC name of 3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione (CID 77050772) is 3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione.
What is the SMILES notation for 3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione?
The canonical SMILES for 3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione is COC1=CC(=O)c2oc(C)c(CO)c2C1=O.
What is the InChIKey of 3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione?
The InChIKey is XHUVIOUEAOATEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-5-6(4-12)9-10(14)8(15-2)3-7(13)11(9)16-5/h3,12H,4H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione?
3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione has a molecular weight of 222.20 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione is sourced from PubChem (CID 77050772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).