Products Categories
CAS No.: | 22153-44-2 |
---|---|
Name: | TRIBULOSIDE |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C30H26O13 |
Molecular Weight: | 594.529 |
Synonyms: | Tribuloside (8CI);Tribuloside A;4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[6-O-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-b-D-glucopyranosyl]oxy]- (9CI); |
Density: | 1.687 g/cm3 |
Melting Point: | 135 - 140 °C (methanol) |
Boiling Point: | 943.887 °C at 760 mmHg |
Flash Point: | 311.861 °C |
PSA: | 216.58000 |
LogP: | 1.72540 |
The Tribuloside, with the CAS registry number 22153-44-2, is also known as 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[6-O-[(2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-. This chemical's molecular formula is C30H26O13 and molecular weight is 594.5196. Its IUPAC name is called 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-β-D-glucopyranoside.
Physical properties of Tribuloside: (1)ACD/LogP: 4.84; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 370; (6)ACD/BCF (pH 7.4): 12; (7)ACD/KOC (pH 5.5): 2223; (8)ACD/KOC (pH 7.4): 72; (9)#H bond acceptors: 13; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 15; (12)Index of Refraction: 1.759; (13)Molar Refractivity: 144.826 cm3; (14)Molar Volume: 352.428 cm3; (15)Surface Tension: 106.654 dyne/cm; (16)Density: 1.687 g/cm3; (17)Flash Point: 311.861 °C; (18)Enthalpy of Vaporization: 143.897 kJ/mol; (19)Boiling Point: 943.887 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C3C(\O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)COC(=O)/C=C\c2ccc(O)cc2)=C(/Oc4cc(O)cc(O)c34)c5ccc(O)cc5
(2)InChI: InChI=1/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3-/t21-,24-,26+,27-,30+/m1/s1
(3)InChIKey: DVGGLGXQSFURLP-PYFXTMFGBH