Cynarin

The CAS registry number of Cynarin is 30964-13-7. It also can be called as 1,5-Dicaffeylquinic acid and the IUPAC name is (1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid. In addition, the molecular formula is C₂₅H₂₄O₁₂ and the molecular weight is 516.45. This chemical is a hydroxycinnamic acid and a biologically active chemical constituent of artichoke. What's more, it inhibits taste receptors, making water (and other foods and drinks) seem sweet.

Physical properties about Cynarin are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.26; (4)ACD/LogD (pH 7.4): -2.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 134.28 Ų; (13)Index of Refraction: 1.719; (14)Molar Refractivity: 123.93 cm³; (15)Molar Volume: 313.9 cm³; (16)Polarizability: 49.13 ×10^-24cm³; (17)Surface Tension: 103.9 dyne/cm; (18)Flash Point: 278.1 °C; (19)Enthalpy of Vaporization: 124.93 kJ/mol; (20)Boiling Point: 819.9 °C at 760 mmHg; (21)Vapour Pressure: 1.92E-28 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@]3(OC(=O)\C=C\c1ccc(O)c(O)c1)C[C@@H](O)[C@H](O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)C3
(2)InChI: InChI=1/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
(3)InChIKey: YDDUMTOHNYZQPO-RVXRWRFUBT