5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde

C13H14O4 — CID 23256312

IUPAC5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde
SMILESO=CC1(COCc2ccccc2)COC(=O)C1
InChIInChI=1S/C13H14O4/c14-8-13(6-12(15)17-10-13)9-16-7-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2
InChIKeyWAFCUODQAAADDO-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.34
Rot. Bonds5

About 5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde

5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde (PubChem CID 23256312) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde.

Molecular Properties

Compound Name5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde
PubChem CID23256312
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde
SMILESO=CC1(COCc2ccccc2)COC(=O)C1
InChIInChI=1S/C13H14O4/c14-8-13(6-12(15)17-10-13)9-16-7-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2
InChIKeyWAFCUODQAAADDO-UHFFFAOYSA-N
XLogP1.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde 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

(5S)-5-ethenyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10513737
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
(19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione
CID 11213566
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467
(3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one
CID 10736828
tert-butyl (3R)-3-formyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 166506659
3,3-bis(phenylmethoxymethyl)azetidine
CID 139666551
1-[1-(phenylmethoxymethyl)cyclopropyl]sulfonylcyclopropane-1-carbaldehyde
CID 153461531
(2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 10743416
5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione
CID 101226498
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
[3-(hydroxymethyl)oxetan-3-yl]methanol;[3-(phenylmethoxymethyl)oxetan-3-yl]methanol
CID 159973315

Frequently Asked Questions

What is the IUPAC name of 5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde?
The IUPAC name of 5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde (CID 23256312) is 5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde.
What is the SMILES notation for 5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde?
The canonical SMILES for 5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde is O=CC1(COCc2ccccc2)COC(=O)C1.
What is the InChIKey of 5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde?
The InChIKey is WAFCUODQAAADDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c14-8-13(6-12(15)17-10-13)9-16-7-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2.
What are the key properties of 5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde?
5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde has a molecular weight of 234.25 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde is sourced from PubChem (CID 23256312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).