D-Gluconic acid, 4-O-b-D-galactopyranosyl-, calciumsalt (2:1), dihydrate (9CI) (110638-68-1)

The 4-O-beta-D-Galactopyranosyl-D-gluconic acid calcium salt (2:1) dihydrate with the CAS number 110638-68-1 is also called Lactobionic acid, calcium salt (2:1), dihydrate. The IUPAC name is calcium(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate dihydrate. Its molecular formula is 2(C₁₂H₂₁O₁₂)^.Ca^.2(H₂O).

The properties of the 4-O-beta-D-Galactopyranosyl-D-gluconic acid calcium salt (2:1) dihydrate are: (1)ACD/LogP: -4.06; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 12; (4)#H bond donors: 9; (5)#Freely Rotating Bonds: 16; (6)Polar Surface Area: 129.6 Å²; (7)Flash Point: 319.1 °C; (8)Enthalpy of Vaporization: 142.81 kJ/mol; (9)Boiling Point: 864.7 °C at 760 mmHg; (10)Vapour Pressure: 7.15×10^-35 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@H](O)CO.O.O
(2)InChI: InChI=1/2C12H22O12.Ca.2H2O/c2*13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;;;/h2*3-10,12-20H,1-2H2,(H,21,22);;2*1H2/q;;+2;;/p-2/t2*3-,4-,5+,6+,7-,8-,9-,10-,12+;;;/m11.../s1
(3)InChIKey: FALNADDKNDADFQ-BZARVWIWBV