chempirical

Helicin

C13H16O7CAS 618-65-5284.26 g/mol

Open in Covalent MOL file
OOOHOHOHOOH
AcetalAlcoholAldehydeEther

Properties

Molecular formula
C13H16O7
Molar mass
284.26 g/mol
Exact mass
284.0896 Da
Melting point
175 °C
logP
-1.32Crippen estimate
Polar surface area
116.5 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
618-65-5
SMILES
O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
BGOFCVIGEYGEOF-UJPOAAIJSA-N
InChI
InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1

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

Names and synonyms

3 names
  • Benzaldehyde, 2-(β-D-glucopyranosyloxy)-
  • 2-(β-D-Glucopyranosyloxy)benzaldehyde
  • Salicylaldehyde 3-O-acetyl-β-D-glucopyranoside

Work with Helicin

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

Salicin138-52-363 % similar Phenyl β-D-glucopyranoside1464-44-459 % similar Phenyl β-D-galactopyranoside2818-58-859 % similar Phenyl α-D-glucopyranoside4630-62-059 % similar 2-Nitrophenyl β-D-glucopyranoside2816-24-259 % similar Ortho-nitrophenyl-β-galactoside369-07-359 % similar Glucovanillin494-08-658 % similar 1H-Indol-3-yl beta-D-galactopyranoside126787-65-355 % similar

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

Elsewhere

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