1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone

C11H12O3 — CID 112712625

IUPAC1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone
SMILESCC(=O)C1=CC2C=C(CO)OC2C=C1
InChIInChI=1S/C11H12O3/c1-7(13)8-2-3-11-9(4-8)5-10(6-12)14-11/h2-5,9,11-12H,6H2,1H3
InChIKeyUHPQVIOPXNARKB-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.96
Rot. Bonds2

About 1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone

1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone (PubChem CID 112712625) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone
PubChem CID112712625
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone
SMILESCC(=O)C1=CC2C=C(CO)OC2C=C1
InChIInChI=1S/C11H12O3/c1-7(13)8-2-3-11-9(4-8)5-10(6-12)14-11/h2-5,9,11-12H,6H2,1H3
InChIKeyUHPQVIOPXNARKB-UHFFFAOYSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 89336336
1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone
CID 89209260
6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid
CID 112713302
2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde
CID 112712182
1-(2-amino-1-oxido-2H-pyridin-5-yl)ethanone
CID 45082972
[7-(aminomethyl)-3a,7a-dihydro-1-benzofuran-2-yl]methanol
CID 112712254
1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanone
CID 112712759
1-(9b-methyl-4aH-dibenzofuran-3-yl)ethanone
CID 170228892
methyl 4-methyl-2-[(5-methyl-3a,7a-dihydro-1-benzofuran-2-carbonyl)amino]pentanoate
CID 163615244
1-[2-(hydroxymethyl)-3a,7a-dihydro-1H-indol-7-yl]ethanone
CID 112712561
5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid
CID 112713295
1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone
CID 143343978

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone (CID 112712625) is 1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone is CC(=O)C1=CC2C=C(CO)OC2C=C1.
What is the InChIKey of 1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone?
The InChIKey is UHPQVIOPXNARKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7(13)8-2-3-11-9(4-8)5-10(6-12)14-11/h2-5,9,11-12H,6H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone?
1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone has a molecular weight of 192.21 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 112712625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).