2-[3-(Hydroxymethyl)-5-prop-1-en-2-yldioxolan-4-yl]propan-2-yl acetate

Details

• Internal ID: d6bce13f-5fe6-4de6-ab00-8ae61b029b32
• Taxonomy: Organoheterocyclic compounds > Dioxolanes > 1,2-dioxolanes
• IUPAC Name: 2-[3-(hydroxymethyl)-5-prop-1-en-2-yldioxolan-4-yl]propan-2-yl acetate
• SMILES (Canonical): CC(=C)C1C(C(OO1)CO)C(C)(C)OC(=O)C
• SMILES (Isomeric): CC(=C)C1C(C(OO1)CO)C(C)(C)OC(=O)C
• InChI: InChI=1S/C12H20O5/c1-7(2)11-10(9(6-13)16-17-11)12(4,5)15-8(3)14/h9-11,13H,1,6H2,2-5H3
• InChI Key: LFWRRUVXZZPXFE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₅
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.52%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.32%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.93%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.81%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.84%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.88%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.28%	85.14%

Plants that contains it

• Seriphidium fragrans

Cross-Links

• PubChem: 162968170
• LOTUS: LTS0075191
• wikiData: Q105151190