1,2:4,5-Di-O-isopropylidene-beta-D-fructopyranose

Details

• Internal ID: b6e7eaa3-97cf-41c1-8a17-7c933f9fb982
• Taxonomy: Organoheterocyclic compounds > Dioxolopyrans
• IUPAC Name: 2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
• SMILES (Canonical): CC1(OCC2(O1)C(C3C(CO2)OC(O3)(C)C)O)C
• SMILES (Isomeric): CC1(OCC2(O1)C(C3C(CO2)OC(O3)(C)C)O)C
• InChI: InChI=1S/C12H20O6/c1-10(2)15-6-12(18-10)9(13)8-7(5-14-12)16-11(3,4)17-8/h7-9,13H,5-6H2,1-4H3
• InChI Key: NFHXOQDPQIQPKT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₆
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.12598835 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: -0.30

Synonyms

• NSC170231
• 20880-93-7
• NFHXOQDPQIQPKT-UHFFFAOYSA-N
• MFCD00067639
• NSC-170231
• 15080-25-8
• SY307270
• FT-0638485
• FT-0773342
• J-011805
• alpha-D-Fructopyranose, 1,2:4,5-bis-O-(1-methylethylidene)-
• Fructopyranose, 1,2:4,5-di-O-isopropylidene-, .alpha.-D-
• (3aR,4 inverted exclamation mark S,7S,7aS)-2,2,2 inverted exclamation mark ,2 inverted exclamation mark -Tetramethyltetrahydrospiro[[1,3]dioxolo[4,5-c]pyran-6,4 inverted exclamation mark -[1,3]dioxolan]-7-ol

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.75%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.50%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.37%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.06%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.07%	97.09%

Plants that contains it

• Juglans regia

Cross-Links

• PubChem: 30336
• LOTUS: LTS0054481
• wikiData: Q105178481