Basic information
- Name:
4H-1-Benzopyran-4-one,7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-
- CAS No.:
17306-46-6
- Molecular Structure:
![Molecular Structure of 17306-46-6 (4H-1-Benzopyran-4-one,7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-)](http://www.lookchem.com/300w/2010/076/17306-46-6.jpg)
- Formula:
- C27H30O14
- Molecular Weight:
- 578.52
- Synonyms:
- Rhoifolin(7CI,8CI);Apigenin 7-O-neohesperidoside;Neohesperidoside, apigenin-7, b- (8CI);Apigenin 7-O-b-D-neohesperidoside;Apigenin7-O-b-neohesperidoside;Apigenin7-neohesperidoside;Rhoifoloside;5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside;2-O-(6-Désoxy-α-L-mannopyranosyl)-β-D-glucopyranoside de 5-hydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-7-yle;4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-;5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside;7-{[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-on;
- EINECS:
- 241-335-4
- Density:
- 1.69 g/cm3
- Boiling Point:
- 916.5 °C at 760 mmHg
- Flash Point:
- 305.4 °C
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Specification
The 4H-1-Benzopyran-4-one,7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-, with the CAS registry number 17306-46-6 and EINECS registry number 241-335-4, and belongs to the following product categories: Tri-substituted Flavones. And the molecular formula of the chemical is C27H30O14. What's more, it should be stored at 0-6°C.
The characteristics of 4H-1-Benzopyran-4-one,7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)- are as followings: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): 0.41; (5)ACD/BCF (pH 5.5): 9.55; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 164.44; (8)ACD/KOC (pH 7.4): 10.16; (9)#H bond acceptors: 14; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 137.06 Å2; (13)Index of Refraction: 1.726; (14)Molar Refractivity: 135.33 cm3; (15)Molar Volume: 340.3 cm3; (16)Polarizability: 53.65×10-24cm3; (17)Surface Tension: 104.9 dyne/cm; (18)Density: 1.69 g/cm3; (19)Flash Point: 305.4 °C; (20)Enthalpy of Vaporization: 139.62 kJ/mol; (21)Boiling Point: 916.5 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C\4c5c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)cc5O/C(c3ccc(O)cc3)=C/4
(2)InChI: InChI=1/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
(3)InChIKey: RPMNUQRUHXIGHK-PYXJVEIZBA
