Bis(D-gluconato-kappaO1,kappaO2)copper

C₁₂H₂₂CuO₁₄CAS 527-09-3453.84 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₁₂H₂₂CuO₁₄
Molar mass: 453.84 g/mol
Exact mass: 453.0306 Da
Melting point: 155–157 °C
logP: -9.66Crippen estimate
Polar surface area: 282.6 Å²
H-bond donors / acceptors: 10 / 14
Rotatable bonds: 10
Stereocentres: R, S, R, R, R, S, R, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed99.2% of notifiers
H315 Causes skin irritation43.8% of notifiers
H317 May cause an allergic skin reaction52.6% of notifiers
H319 Causes serious eye irritation43.8% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure52.6% of notifiers
H400 Very toxic to aquatic life94% of notifiers
H410 Very toxic to aquatic life with long lasting effects76.1% of notifiers
H411 Toxic to aquatic life with long lasting effects32.7% of notifiers

Aggregated from 251 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P501

Identifiers

CAS number

527-09-3

SMILES

O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Cu+2]

InChIKey

OCUCCJIRFHNWBP-IYEMJOQQSA-L

InChI

InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1

Weigh it out

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

Names and synonyms

11 names

Bis(D-gluconato-κO1,κO2)copper
Copper, bis(D-gluconato-κO1,κO2)-
Gluconic acid, copper(2+) salt (2:1), D-
Copper, bis(D-gluconato-O1,O2)-
D-Gluconic acid, copper complex
Cupric gluconate
Gluconic acid, copper(2+) salt
D-Gluconic acid, copper(2+) salt
Copper(II) gluconate
Helshas cu
Labicuper

Work with Bis(D-gluconato-kappaO1,kappaO2)copper

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.

Gluconic acid526-95-4Free acid Iron(II) gluconate299-29-6Salt, stereo not defined Chlorhexidine gluconate18472-51-0Salt Sodium gluconate527-07-1Salt Zinc gluconate4468-02-4Salt, stereo not defined Magnesium gluconate3632-91-5Salt Potassium gluconate299-27-4Salt Calcium gluconate18016-24-5Salt Calcium gluconate299-28-5Salt Ferrous gluconate dihydrate12389-15-0Salt, stereo not defined Manganese gluconate6485-39-8Salt, stereo not defined D-Gluconic acid, iron(2+) salt, hydrate (2:1:2)22830-45-1Salt

Similar compounds

Sodium α-glucoheptonate13007-85-779 % similar Sodium glucoheptonate31138-65-579 % similar D-Arabinonic acid, calcium salt (2:1)22373-09-776 % similar L-Threonic acid magnesium salt778571-57-667 % similar Calcium L-threonate70753-61-662 % similar Potassium (2R,3R)-2,3,4-trihydroxybutanoate88759-55-162 % similar Cupric tartrate815-82-757 % similar Calcium saccharate5793-88-453 % similar

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

Elsewhere

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