chempirical

Gastrodin

C13H18O7CAS 62499-27-8286.28 g/mol

Open in Covalent MOL file
HOOOOHOHHOHO
AcetalAlcoholEther

Properties

Molecular formula
C13H18O7
Molar mass
286.28 g/mol
Exact mass
286.1053 Da
Melting point
114–118 °C
logP
-1.64Crippen estimate
Polar surface area
119.6 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
62499-27-8
SMILES
OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey
PUQSUZTXKPLAPR-UJPOAAIJSA-N
InChI
InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • β-D-Glucopyranoside, 4-(hydroxymethyl)phenyl
  • 4-(Hydroxymethyl)phenyl β-D-glucopyranoside
  • 4-(β-D-Glucopyranosyloxy)benzyl alcohol
  • 4-Hydroxybenzyl alcohol 4-O-β-D-glucopyranoside
  • 4-(β-D-Glucopyranosyl)-benzylalcohol
  • Gastrodine

Work with Gastrodin

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

Arbutin497-76-774 % similar α-Arbutin84380-01-874 % similar Phenyl β-D-glucopyranoside1464-44-471 % similar Phenyl β-D-galactopyranoside2818-58-871 % similar Phenyl α-D-glucopyranoside4630-62-071 % similar Raspberry ketone β-D-glucoside38963-94-964 % similar 2-Naphthalenyl β-D-galactopyranoside33993-25-861 % similar P-Nitrophenyl α-D-mannopyranoside10357-27-461 % similar

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

Same formula

Salicin138-52-3 Methylarbutin6032-32-2

Elsewhere

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