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| CAS No.: | 13241-33-3 |
|---|---|
| Name: | Neohesperidin |
| Molecular Structure: | |
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| Formula: | C28H34O15 |
| Molecular Weight: | 610.569 |
| Synonyms: | 4H-1-Benzopyran-4-one,7-[[2-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-,(S)-;Flavanone, 3',5,7-trihydroxy-4'-methoxy-, 7-(2-O-a-L-rhamnopyranosyl-b-D-glucopyranoside) (7CI);Neohesperidin (6CI,8CI);(2S)-Neohesperidin;Hesperetin 7-neohesperidoside;NSC31048; |
| EINECS: | 236-216-9 |
| Density: | 1.65 g/cm3 |
| Melting Point: | 239-243 ºC |
| Boiling Point: | 933.7 ºC at 760 mmHg |
| Flash Point: | 306.7 ºC |
| Solubility: | 3.98mg/L at 20℃ |
| Appearance: | white powder |
| Safety: | 22-24/25 |
| PSA: | 234.29000 |
| LogP: | -1.15660 |
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Specification
The IUPAC name of Neohesperidin is (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one. With the CAS registry number 13241-33-3, it is also named as Hesperetin-7-neohesperidoside. The product's category is Flavanones. Besides, it should be stored at 2-8 °C. When you are using this chemical, please do not breathe dust. In addition, you should avoid contact with skin and eyes.
The other characteristics of Neohesperidin can be summarized as: (1)EINECS: 236-216-9; (2)ACD/LogP: 2.44; (3)# of Rule of 5 Violations: 3; (4)ACD/LogD (pH 5.5): 2.43; (5)ACD/LogD (pH 7.4): 1.99; (6)ACD/BCF (pH 5.5): 41.05; (7)ACD/BCF (pH 7.4): 14.84; (8)ACD/KOC (pH 5.5): 493.61; (9)ACD/KOC (pH 7.4): 178.48; (10)#H bond acceptors: 15; (11)#H bond donors: 8; (12)#Freely Rotating Bonds: 15; (13)Index of Refraction: 1.695; (14)Molar Refractivity: 141.99 cm3; (15)Molar Volume: 369.3 cm3; (16)Surface Tension: 98 dyne/cm; (17)Density: 1.65 g/cm3; (18)Flash Point: 306.7 °C; (19)Melting Point: 239-243 °C; (20)Enthalpy of Vaporization: 142.29 kJ/mol; (21)Boiling Point: 933.7 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: COc1ccc(cc1O)C2CC(=O)c3c(O)cc(cc3O2)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O
(2)InChI: InChI=1/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
(3)InChIKey: ARGKVCXINMKCAZ-NXNSLOOGBB
(4)Std. InChI: InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
(5)Std. InChIKey: ARGKVCXINMKCAZ-NXNSLOOGSA-N