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| CAS No.: | 14259-47-3 |
|---|---|
| Name: | DIDYMIN |
| Molecular Structure: | |
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| Formula: | C28H34O14 |
| Molecular Weight: | 594.56 |
| Synonyms: | 4H-1-Benzopyran-4-one,7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-,(S)-;Didymin (8CI);Flavanone, 5,7-dihydroxy-4'-methoxy-, 7b-rutinoside (7CI);4'-Methoxy-5,7-dihydroxyflavanone 7-O-rutinoside;Didymine;Isosakuranetin 7-rutinoside;Neoponcirin; |
| EINECS: | 238-139-6 |
| Density: | 1.59 g/cm3 |
| Melting Point: | 211-213°C |
| Boiling Point: | 896.6 °C at 760 mmHg |
| Flash Point: | 295.3 °C |
| Appearance: | faintly beige powder |
| Safety: | 22-24/25 |
| PSA: | 214.06000 |
| LogP: | -0.86220 |
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Specification
This chemical is called Didymin, and its IUPAC name is 5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one. With the molecular formula C28H34O14, its molecular weight is 594.56. The CAS registry number of this chemical is 14259-47-3, and its product category is Flavanones. Do not breathe dust and avoid contacting with skin and eyes when you use it.
Other characteristics of the Didymin can be summarised as followings: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 2.71; (4)ACD/LogD (pH 7.4): 2.28; (5)ACD/BCF (pH 5.5): 67.63; (6)ACD/BCF (pH 7.4): 25.09; (7)ACD/KOC (pH 5.5): 706.17; (8)ACD/KOC (pH 7.4): 261.98; (9)#H bond acceptors: 14; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 214.06 Å2; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 140.46 cm3; (15)Molar Volume: 372.5 cm3; (16)Polarizability: 55.68×10-24cm3; (17)Surface Tension: 89.7 dyne/cm; (18)Density: 1.59 g/cm3; (19)Flash Point: 295.3 °C; (20)Enthalpy of Vaporization: 136.53 kJ/mol; (21)Boiling Point: 896.6 °C at 760 mmHg; (22)Vapour Pressure: 1.47E-34 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(cc3O2)O[C@@H]5O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]5O
(2)InChI: InChI=1/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1