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| CAS No.: | 123914-49-8 |
|---|---|
| Name: | cassiaside |
| Molecular Structure: | |
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| Formula: | C20H20O9 |
| Molecular Weight: | 404.3674 |
| Synonyms: | Cassiaside;Cassiaside A;6-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one; |
| Density: | 1.587g/cm3 |
| Boiling Point: | 709.6 °C at 760 mmHg |
| Flash Point: | 255.3 °C |
| PSA: | 149.82000 |
| LogP: | 0.13890 |
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Specification
The CAS register number of Cassiaside is 123914-49-8. It also can be called as 6-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one and the IUPAC name about this chemical is 5-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one. The molecular formula about this chemical is C20H20O9 and the molecular weight is 404.37.
Physical properties about Cassiaside are: (1)ACD/LogP: 0.47; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 9; (4)#H bond donors: 5; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 90.91Å2; (7)Index of Refraction: 1.713; (8)Molar Refractivity: 99.9 cm3; (9)Molar Volume: 254.7 cm3; (10)Polarizability: 39.6x10-24cm3; (11)Surface Tension: 83.4 dyne/cm; (12)Enthalpy of Vaporization: 108.96 kJ/mol; (13)Boiling Point: 709.6 °C at 760 mmHg; (14)Vapour Pressure: 3.93E-21 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\3c4c(O)c2c(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)cccc2cc4O/C(=C/3)C
(2)InChI: InChI=1/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3/t13-,16-,18+,19-,20-/m1/s1
(3)InChIKey: SBVZTBIAKFTNIJ-CZNQJBLBBR
(4)Std. InChI: InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3/t13-,16-,18+,19-,20-/m1/s1
(5)Std. InChIKey: SBVZTBIAKFTNIJ-CZNQJBLBSA-N