2,3,4,6-Tetra-O-acetylglucopyranosylisothiocyanate

C₁₅H₁₉NO₉SCAS 14152-97-7389.38 g/mol

Open in Covalent MOL file

Ester Ether Isothiocyanate

Properties

Molecular formula: C₁₅H₁₉NO₉S
Molar mass: 389.38 g/mol
Exact mass: 389.0781 Da
logP: 0.17Crippen estimate
Polar surface area: 126.8 Å²
H-bond donors / acceptors: 0 / 11
Rotatable bonds: 6
Stereocentres: R, R, S, R, Rin SMILES atom order

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction97.6% of notifiers
H319 Causes serious eye irritation100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

14152-97-7

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C

InChIKey

WOWNQYXIQWQJRJ-UXXRCYHCSA-N

InChI

InChI=1S/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)16-6-26/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1

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Names and synonyms

1 names

2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate

Work with 2,3,4,6-Tetra-O-acetylglucopyranosylisothiocyanate

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

((2R,3S,4S,5R)-3,4,5,6-Tetrakis(acetyloxy)oxan-2-yl)methyl acetate25878-60-858 % similar Penta-O-acetyl-α-D-galactopyranose4163-59-158 % similar β-D-Galactose pentaacetate4163-60-458 % similar α-D-Mannose pentaacetate4163-65-958 % similar Alpha-D-glucose pentaacetate604-68-258 % similar Beta-D-Glucose pentaacetate604-69-358 % similar Glucose pentaacetate83-87-458 % similar Alpha-Acetobromogalactose3068-32-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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