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| CAS No.: | 486-55-5 |
|---|---|
| Name: | DAPHNIN |
| Molecular Structure: | |
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| Formula: | C15H16O9 |
| Molecular Weight: | 340.287 |
| Synonyms: | 8-Hydroxy-2-oxo-2H-chromen-7-yl β-D-glucopyranoside; |
| Density: | 1.679 g/cm3 |
| Boiling Point: | 670 °C at 760 mmHg |
| Flash Point: | 252.4 °C |
| PSA: | 149.82000 |
| LogP: | -1.32270 |
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Specification
The 2H-1-Benzopyran-2-one,7-(b-D-glucopyranosyloxy)-8-hydroxy-, with the CAS registry number 486-55-5, is also known as 8-Hydroxy-2-oxo-2H-chromen-7-yl β-D-glucopyranoside. This chemical's molecular formula is C15H16O9 and molecular weight is 340.2821. What's more, its IUPAC name is 8-Hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.
Physical properties about 2H-1-Benzopyran-2-one,7-(b-D-glucopyranosyloxy)-8-hydroxy- are: (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): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 9; (7)#H bond donors: 5; (8)#Freely Rotating Bonds: 8; (9)Polar Surface Area: 145.91 Å2; (10)Index of Refraction: 1.689; (11)Molar Refractivity: 77.35 cm3; (12)Molar Volume: 202.6 cm3; (13)Polarizability: 30.66×10-24 cm3; (14)Surface Tension: 92.6 dyne/cm; (15)Density: 1.679 g/cm3; (16)Flash Point: 252.4 °C; (17)Enthalpy of Vaporization: 103.43 kJ/mol; (18)Boiling Point: 670 °C at 760 mmHg; (19)Vapour Pressure: 7.24E-19 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C2\C=C/c3ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c3O2
(2) InChI: InChI=1/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1
(3) InChIKey: HOIXTKAYCMNVMY-PVOAASPHBJ