D-Gulono-1,4-lactone 2,3,5,6-tetraacetate (136345-68-1)

The D-Gulono-1,4-lactone 2,3,5,6-tetraacetate, with the CAS registry number 136345-68-1, has the systematic name of (2S,3R,4R)-2-[(1R)-1,2-bis(acetyloxy)ethyl]-5-oxotetrahydrofuran-3,4-diyl diacetate (non-preferred name). It is a kind of white solid, and belongs to the product categories of 13C & 2H Sugars and Carbohydrates & Derivatives. And the molecular formula of the chemical is C₁₄H₁₈O₁₀.

The characteristics of this chemical are as followings: (1)# of Rule of 5 Violations: 1 ; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 11.44; (5)ACD/KOC (pH 7.4): 11.44; (6)#H bond acceptors: 10; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 10; (9)Polar Surface Area: 131.5 Å²; (10)Index of Refraction: 1.483; (11)Molar Refractivity: 74.02 cm³; (12)Molar Volume: 259 cm³; (13)Polarizability: 29.34×10^-24cm³; (14)Surface Tension: 47.6 dyne/cm; (15)Density: 1.33 g/cm³; (16)Flash Point: 165.9 °C; (17)Enthalpy of Vaporization: 63.18 kJ/mol; (18)Boiling Point: 383.3 °C at 760 mmHg; (19)Vapour Pressure: 4.45E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(C)O[C@H](COC(C)=O)[C@@H]1OC(=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
(2)InChI: InChI=1/C14H18O10/c1-6(15)20-5-10(21-7(2)16)11-12(22-8(3)17)13(14(19)24-11)23-9(4)18/h10-13H,5H2,1-4H3/t10-,11+,12-,13-/m1/s1
(3)InChIKey: DDWMFFZVZXMXCS-YVECIDJPBV