D-Raffinose pentahydrate

C18H42O21CAS 17629-30-0594.51 g/mol

Open in Covalent MOL file
H2OH2OH2OH2OH2OOHOOOOOHOHOHOHOOHOHHOOHHOHO
AcetalAlcoholEther

Properties

Molecular formula
C18H42O21
Molar mass
594.51 g/mol
Exact mass
594.2219 Da
Melting point
135 °C
logP
-11.69Crippen estimate
Polar surface area
426.2 Ų
H-bond donors / acceptors
11 / 16
Rotatable bonds
8
Stereocentres
R, S, R, R, S, R, S, S, R, S, S, R, S, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 28 ECHA notifiers. Aggregated from 28 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
17629-30-0
SMILES
O.O.O.O.O.OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey
BITMAWRCWSHCRW-PFQJHCPISA-N
InChI
InChI=1S/C18H32O16.5H2O/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18;;;;;/h5-17,19-29H,1-4H2;5*1H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+;;;;;/m1...../s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • Raffinose, pentahydrate
  • α-D-Glucopyranoside, β-D-fructofuranosyl O-α-D-galactopyranosyl-(1→6)-, pentahydrate
  • α-D-Glucopyranoside, β-D-fructofuranosyl O-α-D-galactopyranosyl-(1→6)-, hydrate (1:5)
  • D-(+)-Raffinose pentahydrate

Work with D-Raffinose pentahydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Raffinose512-69-6Anhydrous

Similar compounds

Stachyose tetrahydrate10094-58-3100 % similar Sucrose57-50-179 % similar Epichlorohydrin-sucrose copolymer26873-85-869 % similar Kestose470-69-967 % similar Nystose13133-07-866 % similar 1F-Fructofuranosylnystose59432-60-966 % similar Fructoheptasaccharide62512-20-366 % similar 6-O-α-D-Glucopyranosyl-α-D-fructofuranose58166-27-161 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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