chempirical

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

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

Similar compounds

Stachyose tetrahydrate10094-58-3100 % similar Raffinose512-69-693 % similar Sucrose57-50-179 % similar Epichlorohydrin-sucrose copolymer26873-85-869 % similar Kestose470-69-967 % similar Nystose13133-07-866 % similar 6-O-α-D-Glucopyranosyl-α-D-fructofuranose58166-27-161 % similar Melezitose597-12-659 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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