alpha-D-Xylofuranose, 1,2:3,5-bis-O-(1-methylethylidene)-

HCID 30337CAS 20881-04-3

Substructure search Find similar structures

Basic information

Standard SMILES: CC1(C)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIKey: NKZDPBSWYPINNF-BZNPZCIMSA-N
Molecular formula: C11H18O5
Average molar mass: 230.26 g/mol
Monoisotopic mass: 230.11542368

Names & identifiers

Preferred name: alpha-D-Xylofuranose, 1,2:3,5-bis-O-(1-methylethylidene)-
IUPAC: (1S,2R,6R,8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
English name: 1,2:3,5-Di-O-isopropylidene-alpha-D-xylofuranose
Molecular formula: C11H18O5
Molecular weight: 230.26

Names & synonyms

20881-04-3alpha-D-Xylofuranose, 1,2:3,5-bis-O-(1-methylethylidene)-DTXSID60174993.alpha.-D-Xylofuranose, 1,2:3,5-bis-O-(1-methylethylidene)-RefChem:318371DTXCID70974841,2:3,5-Di-O-isopropylidene-alpha-D-xylofuranose(1S,2R,6R,8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane1,2:3,5-Di-O-isopropylidene-a-D-xylofuranoseMFCD000632241,2:3,5-di-O-Isopropylidene-D-xylofuranose1,2:3,5-Di-O-isopropylidene-|A-D-xylofuranose

Show more names

Diacetone xyloseRARECHEM AH BS 0040D-xylose diacetonide1,2:3,5-Di-O-isopropDIACETONE-ALPHA-D-XYLD-xylose diacetonide Diacetone xylose1,2:3,5-Di-O-isopropylidene-alpha-D-xylose

diacetone-d-xylose(3aR,3bS,7aR,8aR)-2,2,5,5-Tetramethyltetrahydro-7H-[1,3]dioxolo[4',5':4,5]furo[3,2-d][1,3]dioxine3,5-Di-O-isopropylidene-alpha-D-xylofuranoseXylofuranose, 1,2:3,5-di-O-isopropylidene-, .alpha.-D-CHEMBL460611orb2940245SCHEMBL7152171TYD-00333

Database identifiers

CAS: 20881-04-3
PubChem CID: 30337
DTXSID: DTXSID60174993
ChEMBL: CHEMBL460611
Nikkaji: J119.161F

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 16
Formal charge: 0
Complexity: 301

Physicochemical properties

Melting point: 42 · 42-46 °C
Boiling point: 102 · 102-104 °C (2 mmHg)
alpha: 19.5 · 19.5 º (c=4, acetone)
Density: 1.2024 · 1.2024 (rough estimate)
refractive index: 19 ° · 19 ° (C=3, Acetone)
Flash point: 113 °C · >113 °C
storage temp.: 0 · 0-6°C
solubility: almost transparency in Acetone
form: Powder
color: White to Off-white
Water Solubility: slightly soluble
InChI: InChI=1/C11H18O5/c1-10(2)12-5-6-7(14-10)8-9(13-6)16-11(3,4)15-8/h6-9H,5H2,1-4H3/t6-,7+,8-,9-/s3
InChIKey: NKZDPBSWYPINNF-VGFFHQQNNA-N
SMILES: [C@@H]12OC(OC[C@@H]1O[C@H]1OC(C)(C)O[C@@H]21)(C)C |&1:0,5,7,13,r|
CAS DataBase Reference: 20881 · 20881-04-3(CAS DataBase Reference)
NIST Chemistry Reference: 1 · «alpha»-D-Xylofuranose, 1,2:3,5-bis-O-(1-methylethylidene)-(20881-04-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Safety Statements: 24 · 24/25
HS Code: 29400090 · 29400090

Safety & regulation

Safety data

hs_code: 29400090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses1,2:3,5-Di-O-isopropylidene-alpha-D-xylofuranose is a biochemical reagent that can be used as a biological material or organic compound for life science related research.