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

C12H12O5 — CID 71658339

IUPAC3-(1-hydroxyethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione
SMILESCOC1=CC(=O)c2oc(C)c(C(C)O)c2C1=O
InChIInChI=1S/C12H12O5/c1-5(13)9-6(2)17-12-7(14)4-8(16-3)11(15)10(9)12/h4-5,13H,1-3H3
InChIKeyHBQSCYLIBGBHBJ-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.55
Rot. Bonds2

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

3-(1-hydroxyethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione (PubChem CID 71658339) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione
PubChem CID71658339
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name3-(1-hydroxyethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione
SMILESCOC1=CC(=O)c2oc(C)c(C(C)O)c2C1=O
InChIInChI=1S/C12H12O5/c1-5(13)9-6(2)17-12-7(14)4-8(16-3)11(15)10(9)12/h4-5,13H,1-3H3
InChIKeyHBQSCYLIBGBHBJ-UHFFFAOYSA-N
XLogP1.55
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.55
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-(1-hydroxyethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione?
The IUPAC name of 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione (CID 71658339) is 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione.
What is the SMILES notation for 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione?
The canonical SMILES for 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione is COC1=CC(=O)c2oc(C)c(C(C)O)c2C1=O.
What is the InChIKey of 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione?
The InChIKey is HBQSCYLIBGBHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-5(13)9-6(2)17-12-7(14)4-8(16-3)11(15)10(9)12/h4-5,13H,1-3H3.
What are the key properties of 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione?
3-(1-hydroxyethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione has a molecular weight of 236.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-5-methoxy-2-methyl-1-benzofuran-4,7-dione is sourced from PubChem (CID 71658339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).