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

C11H10O5 — CID 71658340

IUPAC2-(hydroxymethyl)-5-methoxy-3-methyl-1-benzofuran-4,7-dione
SMILESCOC1=CC(=O)c2oc(CO)c(C)c2C1=O
InChIInChI=1S/C11H10O5/c1-5-8(4-12)16-11-6(13)3-7(15-2)10(14)9(5)11/h3,12H,4H2,1-2H3
InChIKeyBJNUVBZVSJJFPI-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.99
Rot. Bonds2

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

2-(hydroxymethyl)-5-methoxy-3-methyl-1-benzofuran-4,7-dione (PubChem CID 71658340) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-methoxy-3-methyl-1-benzofuran-4,7-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-methoxy-3-methyl-1-benzofuran-4,7-dione
PubChem CID71658340
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name2-(hydroxymethyl)-5-methoxy-3-methyl-1-benzofuran-4,7-dione
SMILESCOC1=CC(=O)c2oc(CO)c(C)c2C1=O
InChIInChI=1S/C11H10O5/c1-5-8(4-12)16-11-6(13)3-7(15-2)10(14)9(5)11/h3,12H,4H2,1-2H3
InChIKeyBJNUVBZVSJJFPI-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 2-(hydroxymethyl)-5-methoxy-3-methyl-1-benzofuran-4,7-dione?
The IUPAC name of 2-(hydroxymethyl)-5-methoxy-3-methyl-1-benzofuran-4,7-dione (CID 71658340) is 2-(hydroxymethyl)-5-methoxy-3-methyl-1-benzofuran-4,7-dione.
What is the SMILES notation for 2-(hydroxymethyl)-5-methoxy-3-methyl-1-benzofuran-4,7-dione?
The canonical SMILES for 2-(hydroxymethyl)-5-methoxy-3-methyl-1-benzofuran-4,7-dione is COC1=CC(=O)c2oc(CO)c(C)c2C1=O.
What is the InChIKey of 2-(hydroxymethyl)-5-methoxy-3-methyl-1-benzofuran-4,7-dione?
The InChIKey is BJNUVBZVSJJFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-5-8(4-12)16-11-6(13)3-7(15-2)10(14)9(5)11/h3,12H,4H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-5-methoxy-3-methyl-1-benzofuran-4,7-dione?
2-(hydroxymethyl)-5-methoxy-3-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 2-(hydroxymethyl)-5-methoxy-3-methyl-1-benzofuran-4,7-dione is sourced from PubChem (CID 71658340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).