6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one

C11H14O3 — CID 82401303

IUPAC6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1oc2c(c1C)C(=O)CC(CO)C2
InChIInChI=1S/C11H14O3/c1-6-7(2)14-10-4-8(5-12)3-9(13)11(6)10/h8,12H,3-5H2,1-2H3
InChIKeyNSZAXDMIKXJPPJ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.63
Rot. Bonds1

About 6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one

6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 82401303) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID82401303
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1oc2c(c1C)C(=O)CC(CO)C2
InChIInChI=1S/C11H14O3/c1-6-7(2)14-10-4-8(5-12)3-9(13)11(6)10/h8,12H,3-5H2,1-2H3
InChIKeyNSZAXDMIKXJPPJ-UHFFFAOYSA-N
XLogP1.63
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 82401303) is 6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one is Cc1oc2c(c1C)C(=O)CC(CO)C2.
What is the InChIKey of 6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is NSZAXDMIKXJPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-6-7(2)14-10-4-8(5-12)3-9(13)11(6)10/h8,12H,3-5H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one?
6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 194.23 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2,3-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 82401303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).