6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one

C10H12O3 — CID 82409164

IUPAC6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1coc2c1C(=O)CC(CO)C2
InChIInChI=1S/C10H12O3/c1-6-5-13-9-3-7(4-11)2-8(12)10(6)9/h5,7,11H,2-4H2,1H3
InChIKeyMLLGFWAKSHHXFE-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.33
Rot. Bonds1

About 6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one

6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 82409164) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID82409164
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1coc2c1C(=O)CC(CO)C2
InChIInChI=1S/C10H12O3/c1-6-5-13-9-3-7(4-11)2-8(12)10(6)9/h5,7,11H,2-4H2,1H3
InChIKeyMLLGFWAKSHHXFE-UHFFFAOYSA-N
XLogP1.33
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 82409164) is 6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one is Cc1coc2c1C(=O)CC(CO)C2.
What is the InChIKey of 6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is MLLGFWAKSHHXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-5-13-9-3-7(4-11)2-8(12)10(6)9/h5,7,11H,2-4H2,1H3.
What are the key properties of 6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 180.20 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 82409164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).