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| CAS No.: | 39011-90-0 |
|---|---|
| Name: | Albiflorin |
| Molecular Structure: | |
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| Formula: | C23H28O11 |
| Molecular Weight: | 480.469 |
| Synonyms: | 7-Oxatricyclo[4.3.0.03,9]nonan-8-one,9-[(benzoyloxy)methyl]-1-(b-D-glucopyranosyloxy)-4-hydroxy-6-methyl-, [1R-(1R*,4R*)]-;9-((Benzoyloxy)methyl)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-7-oxatricyclononan-8-one; |
| Density: | 1.587 g/cm3 |
| Boiling Point: | 722.054 °C at 760 mmHg |
| Flash Point: | 248.934 °C |
| Appearance: | White powder |
| Safety: | 24/25 |
| PSA: | 172.21000 |
| LogP: | -1.51490 |
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Specification
The CAS register number of Albiflorin is 39011-90-0. It also can be called as 9-((Benzoyloxy)methyl)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-7-oxatricyclononan-8-one and the systematic name about this chemical is [(1R,4R,6S)-1-(β-D-glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl]methyl benzoate. The molecular formula about this chemical is C23H28O11 and the molecular weight is 480.46. It belongs to the following product categories, such as Miscellaneous Natural Products; The group of Paeoniflorin and so on.
Physical properties about Albiflorin are: (1)ACD/LogP: -0.91; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7; (8)ACD/KOC (pH 7.4): 7; (9)#H bond acceptors: 11; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 172.21Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 112.049 cm3; (15)Molar Volume: 302.692 cm3; (16)Polarizability: 44.42x10-24cm3; (17)Surface Tension: 84.685 dyne/cm; (18)Enthalpy of Vaporization: 110.72 kJ/mol; (19)Boiling Point: 722.054 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]5C[C@]3(C)OC(=O)C4(COC(=O)c1ccccc1)C5C[C@]34O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
(2)InChI: InChI=1/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12?,13-,14-,15-,16+,17-,19+,21+,22?,23+/m1/s1
(3)InChIKey: QQUHMASGPODSIW-IEPHUQJUBQ
(4)Std. InChI: InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12?,13-,14-,15-,16+,17-,19+,21+,22?,23+/m1/s1
(5)Std. InChIKey: QQUHMASGPODSIW-IEPHUQJUSA-N