[3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone

C13H14O5 — CID 116922646

IUPAC[3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone
SMILESCc1cc2c(cc1C(=O)C1(CO)COC1)OCO2
InChIInChI=1S/C13H14O5/c1-8-2-10-11(18-7-17-10)3-9(8)12(15)13(4-14)5-16-6-13/h2-3,14H,4-7H2,1H3
InChIKeyCGVGDMFXWMTWIY-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.92
Rot. Bonds3

About [3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone

[3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone (PubChem CID 116922646) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is [3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone
PubChem CID116922646
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name[3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone
SMILESCc1cc2c(cc1C(=O)C1(CO)COC1)OCO2
InChIInChI=1S/C13H14O5/c1-8-2-10-11(18-7-17-10)3-9(8)12(15)13(4-14)5-16-6-13/h2-3,14H,4-7H2,1H3
InChIKeyCGVGDMFXWMTWIY-UHFFFAOYSA-N
XLogP0.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone 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

[3-(aminomethyl)oxetan-3-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116922745
(3,4-dimethylphenyl)-[3-(hydroxymethyl)oxetan-3-yl]methanone
CID 116922540
[3-(hydroxymethyl)oxetan-3-yl]-(3-methylthiophen-2-yl)methanone
CID 116922663
1-(hydroxymethyl)-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 115182186
3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde
CID 116872410
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate
CID 116923633
1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone
CID 116916687
(4-tert-butylphenyl)-[3-(hydroxymethyl)oxetan-3-yl]methanone
CID 116922539
N-[(2,4-dimethylphenyl)methyl]-3-(hydroxymethyl)-N-methyloxetane-3-carboxamide
CID 115185386
2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one
CID 116923234
[3-(hydroxymethyl)oxetan-3-yl]-naphthalen-1-ylmethanone
CID 116922657

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone (CID 116922646) is [3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone is Cc1cc2c(cc1C(=O)C1(CO)COC1)OCO2.
What is the InChIKey of [3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone?
The InChIKey is CGVGDMFXWMTWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-8-2-10-11(18-7-17-10)3-9(8)12(15)13(4-14)5-16-6-13/h2-3,14H,4-7H2,1H3.
What are the key properties of [3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone?
[3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone has a molecular weight of 250.25 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 116922646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).