Basic Information | Post buying leads | Suppliers |
Name |
8-O-Acetylshanzhiside methyl ester |
EINECS | N/A |
CAS No. | 57420-46-9 | Density | 1.52g/cm3 |
PSA | 181.44000 | LogP | -2.46510 |
Solubility | N/A | Melting Point |
N/A |
Formula | C19H28O12 | Boiling Point | 634.2 °C at 760 mmHg |
Molecular Weight | 448.42 | Flash Point | 220 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Cyclopenta[c]pyran-4-carboxylic acid,7-(acetyloxy)-1-(a-Dglucopyranosyloxy)- 1,4a,5,6,7,7a-hexahydro-5- hydroxy-7-methyl-,methyl ester,(1S,4aS,5R,7S,7aS)-;Umbroside; |
Conditions | Yield |
---|---|
With pyridine at 50℃; for 3h; | 19 mg |
With pyridine | |
With pyridine |
barlerin
shanzhiside methyl ester
Conditions | Yield |
---|---|
With potassium carbonate | 60 mg |
The 8-O-Acetylshanzhiside methyl ester with the CAS number 57420-46-9 is also called Barlerin. The systematic name is methyl (1S,4aS,5R,7S,7aS)-7-(acetyloxy)-1-(β-D-glucopyranosyloxy)-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate. Its molecular formula is C19H28O12.
The properties of the 8-O-Acetylshanzhiside methyl ester are: (1)ACD/LogP: -2.76; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -2.76; (4)ACD/LogD (pH 7.4): -2.76; (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: 5; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 126.44 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 99.99 cm3; (15)Molar Volume: 294.8 cm3; (16)Polarizability: 39.64×10-24cm3; (17)Surface Tension: 72.9 dyne/cm; (18)Enthalpy of Vaporization: 107.42 kJ/mol; (19)Vapour Pressure: 9.42×10-19 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@]2(C)C[C@@H](O)[C@@H]3C(/C(=O)OC)=C\O[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]23)C
(2)InChI: InChI=1/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1
(3)InChIKey: ARFRZOLTIRQFCI-NGQYDJQZBC